Pyrimidine-4,6-diamine

HCID 79608

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 2434-56-2
Standard SMILES: Nc1cc(N)ncn1
InChIKey: MISVBCMQSJUHMH-UHFFFAOYSA-N
Molecular formula: C4H6N4
Average molar mass: 110.12 g/mol
Monoisotopic mass: 110.05924619

Overview

derivatives are potent EGFR inhibitors

Names & identifiers

Preferred name: Pyrimidine-4,6-diamine
IUPAC: pyrimidine-4,6-diamine
English name: 4,6-Diaminopyrimidine
Molecular formula: C4H6N4
Molecular weight: 110.12

Names & synonyms

pyrimidine-4,6-diamineRefChem:5079224,6-Diaminopyrimidine2434-56-24,6-PyrimidinediamineMFCD00044572NSC-211429Pyrimidine, 4,6-diamino-DTXSID00275776AC-891NSC211429AKOS001448746

Show more names

TIMTEC-BB SBB0043366-PyriMidinediaMineLenvatinib Impurity 1454,6-Diaminopyrimidine>4,6-Pyrimidinediamine (9CI)(6-aminopyrimidin-4-yl)aminepyrimidine-4,6-diamine - [D8896]

GS-6523SB55488D3648AC-907/25014027F3329-0413Pyrimidine, 4,6-diaFT-0600946SCHEMBL125453

Database identifiers

CAS: 2434-56-2
PubChem CID: 79608
DTXSID: DTXSID00275776
UNII: RD899M5PW6
EC Number: 679-734-4
Nikkaji: J80.486J

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 77.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 66.4

Physicochemical properties

Melting point: 270 · 270-271°C
Boiling point: 364 · 364.0±22.0 °C(Predicted)
Density: 1.368 · 1.368±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 5.78 · 5.78±0.10(Predicted)
color: White to Almost white
InChI: InChI=1S/C4H6N4/c5-3-1-4(6)8-2-7-3/h1-2H,(H4,5,6,7,8)
InChIKey: MISVBCMQSJUHMH-UHFFFAOYSA-N
SMILES: C1=NC(N)=CC(N)=N1
CAS DataBase Reference: 2434 · 2434-56-2(CAS DataBase Reference)
FDA UNII: 899 M5PW6 · RD899M5PW6
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
HS Code: 29335990 · 29335990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

hs_code: 29335990
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses4,6-Diaminopyrimidine is a compound used for the preparations of pharmaceutical goods. It was shown that organotin polyamines derived from reaction with 4,6-diaminopyrimidines displayed good inhibition of two pancreatic cancer cell lines.