4-(9-cyclopentyl-5,7,7-trimethyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methyl-benzoic acid

HCID 68903247

Basic information

Standard SMILES
Cc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C
InChIKey
QLTDJBPVKCMXSZ-UHFFFAOYSA-N
Molecular formula
C23H29N5O3
Average molar mass
423.5 g/mol

Names & identifiers

Preferred name
4-(9-cyclopentyl-5,7,7-trimethyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methyl-benzoic acid
IUPAC
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoic acid

Names & synonyms

SCHEMBL4077807QLTDJBPVKCMXSZ-UHFFFAOYSA-N4-(9-cyclopentyl-5,7,7-trimethyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methyl-benzoic acid

Database identifiers

PubChem CID
68903247

Properties

Computed structural properties

XLogP
3.7
Topological polar surface area
98.7 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
7
Rotatable bonds
4
Heavy atoms
31

Related reactions

4 records

Linked notes

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