2-amino-5-methyl-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one

C14H15N5O — CID 68682098

IUPAC2-amino-5-methyl-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
SMILESCN1C(=O)CCN(c2ccccc2)c2nc(N)ncc21
InChIInChI=1S/C14H15N5O/c1-18-11-9-16-14(15)17-13(11)19(8-7-12(18)20)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,15,16,17)
InChIKeyLWBMAVLCDQAUQG-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.56
Rot. Bonds1

About 2-amino-5-methyl-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one

2-amino-5-methyl-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 68682098) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-amino-5-methyl-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name2-amino-5-methyl-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID68682098
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name2-amino-5-methyl-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
SMILESCN1C(=O)CCN(c2ccccc2)c2nc(N)ncc21
InChIInChI=1S/C14H15N5O/c1-18-11-9-16-14(15)17-13(11)19(8-7-12(18)20)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,15,16,17)
InChIKeyLWBMAVLCDQAUQG-UHFFFAOYSA-N
XLogP1.56
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-5-methyl-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methyl-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 2-amino-5-methyl-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one (CID 68682098) is 2-amino-5-methyl-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 2-amino-5-methyl-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 2-amino-5-methyl-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one is CN1C(=O)CCN(c2ccccc2)c2nc(N)ncc21.
What is the InChIKey of 2-amino-5-methyl-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is LWBMAVLCDQAUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-18-11-9-16-14(15)17-13(11)19(8-7-12(18)20)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,15,16,17).
What are the key properties of 2-amino-5-methyl-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
2-amino-5-methyl-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 269.31 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methyl-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 68682098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).