4-Methoxy-2-pyrimidinamine

HCID 67428CAS 155-90-8

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccnc(N)n1
InChIKey: YNXLSFXQTQKQEF-UHFFFAOYSA-N
Molecular formula: C5H7N3O
Average molar mass: 125.13 g/mol
Monoisotopic mass: 125.05891184

Names & identifiers

Preferred name: 4-Methoxy-2-pyrimidinamine
IUPAC: 4-methoxypyrimidin-2-amine
English name: 2-Amino-4-methoxypyrimidine
Molecular formula: C5H7N3O
Molecular weight: 125.13

Names & synonyms

2-Amino-4-methoxypyrimidine2-Pyrimidinamine, 4-methoxy-Pyrimidine, 2-amino-4-methoxy-4-methoxy-2-pyrimidinamineC8DOV7S79VNSC 25503BRN 0118987AI3-61853NSC-25503UNII-C8DOV7S79V(4-METHOXYPYRIMIDIN-2-YL)AMINE4-Methoxy-2-aminopyrimidine

Show more names

2-AMino-4-Methoxy-pyriMidin2-Methoxy-4-aMinopyriMidine2-Methoxy-4-aminopyrimidi...2-Pyrimidinamine, 4-methoxy- (9CI) ISO 9001：2015 REACH4-Methoxypyrimidin-2-amine, 4-Methoxy-1,3-diazin-2-amine

DTXSID001657845-25-12-00476 (Beilstein Handbook Reference)RefChem:99584DTXCID3088275803-357-8155-90-84-methoxypyrimidin-2-amine2-Pyrimidinamine, 4-methoxy- (9CI)

Database identifiers

CAS: 155-90-8
PubChem CID: 67428
DTXSID: DTXSID00165784
UNII: C8DOV7S79V
EC Number: 803-357-8
Nikkaji: J51.377F

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 61 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 88.3

Physicochemical properties

Melting point: 119 · 119-120 °C
Boiling point: 313.1 · 313.1±34.0 °C(Predicted)
Density: 1.224 · 1.224±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: solid
pka: 5 · 5+-.0.10(Predicted)
color: Pale yellow
InChI: InChI=1S/C5H7N3O/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)
InChIKey: YNXLSFXQTQKQEF-UHFFFAOYSA-N
SMILES: C1(N)=NC=CC(OC)=N1
FDA UNII: 8 DOV7S79V · C8DOV7S79V
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H335
Precautionary statements: 261 · P261
HS Code: 29335990 · 29335990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.