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

HCID 44547206
NotesReactions
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Basic information

Standard SMILES
CN1C(=O)C(F)(F)CN(C2CCC2)c2nc(Nc3ccc(C(=O)O)cc3)ncc21
InChIKey
DUMGSMIYUOAUKI-UHFFFAOYSA-N
Molecular formula
C19H19F2N5O3
Average molar mass
403.4 g/mol
Monoisotopic mass
403.14559581

Names & identifiers

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

Names & synonyms

4-(9-cyclobutyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-benzoic acidSCHEMBL1559047

Database identifiers

PubChem CID
44547206

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
98.7 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
9
Rotatable bonds
4
Heavy atoms
29

Related reactions

9 records
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Compound notes

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