9-methyl-6-(2-methylphenyl)-4-(3-phenylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C24H27N5O — CID 134794332

IUPAC9-methyl-6-(2-methylphenyl)-4-(3-phenylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCc1ccccc1N1Cc2c(NCCCc3ccccc3)ncnc2N(C)CC1=O
InChIInChI=1S/C24H27N5O/c1-18-9-6-7-13-21(18)29-15-20-23(25-14-8-12-19-10-4-3-5-11-19)26-17-27-24(20)28(2)16-22(29)30/h3-7,9-11,13,17H,8,12,14-16H2,1-2H3,(H,25,26,27)
InChIKeyNJJLDHIEGPYHGE-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.81
Rot. Bonds6

About 9-methyl-6-(2-methylphenyl)-4-(3-phenylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

9-methyl-6-(2-methylphenyl)-4-(3-phenylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134794332) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 9-methyl-6-(2-methylphenyl)-4-(3-phenylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name9-methyl-6-(2-methylphenyl)-4-(3-phenylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134794332
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name9-methyl-6-(2-methylphenyl)-4-(3-phenylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCc1ccccc1N1Cc2c(NCCCc3ccccc3)ncnc2N(C)CC1=O
InChIInChI=1S/C24H27N5O/c1-18-9-6-7-13-21(18)29-15-20-23(25-14-8-12-19-10-4-3-5-11-19)26-17-27-24(20)28(2)16-22(29)30/h3-7,9-11,13,17H,8,12,14-16H2,1-2H3,(H,25,26,27)
InChIKeyNJJLDHIEGPYHGE-UHFFFAOYSA-N
XLogP3.81
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2-fluorophenyl)-4-[2-(4-fluorophenyl)ethylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134792948
N-(3-phenylpropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 55121312
6-N,5-dimethyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 80790674
9-methyl-4-(2-phenoxyethylamino)-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134791013
1-tert-butyl-3-(3-phenylpropylamino)pyrazin-2-one
CID 62938464
N-cyclopropyl-4-methyl-3-[2-oxo-3-(3-phenylpropylamino)pyrazin-1-yl]benzamide
CID 66689834
7-(2-methylphenyl)-5-phenyl-N-(2-phenylethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 50749535
3-bromo-4-methyl-N-(3-phenylpropyl)pyridin-2-amine
CID 106875522
6-(2,3-dihydroindol-1-yl)-4-N-(2-phenylethyl)pyrimidine-4,5-diamine
CID 22543176
6-ethoxy-N-(3-phenylpropyl)pyrimidin-4-amine
CID 66328382
4-(3-phenylpropylamino)quinazolin-7-ol
CID 137026727
5-methyl-1-(2-methylphenyl)-N-(3-phenylpropyl)-1,2,4-triazole-3-carboxamide
CID 42692615

Frequently Asked Questions

What is the IUPAC name of 9-methyl-6-(2-methylphenyl)-4-(3-phenylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 9-methyl-6-(2-methylphenyl)-4-(3-phenylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134794332) is 9-methyl-6-(2-methylphenyl)-4-(3-phenylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 9-methyl-6-(2-methylphenyl)-4-(3-phenylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 9-methyl-6-(2-methylphenyl)-4-(3-phenylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is Cc1ccccc1N1Cc2c(NCCCc3ccccc3)ncnc2N(C)CC1=O.
What is the InChIKey of 9-methyl-6-(2-methylphenyl)-4-(3-phenylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is NJJLDHIEGPYHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-18-9-6-7-13-21(18)29-15-20-23(25-14-8-12-19-10-4-3-5-11-19)26-17-27-24(20)28(2)16-22(29)30/h3-7,9-11,13,17H,8,12,14-16H2,1-2H3,(H,25,26,27).
What are the key properties of 9-methyl-6-(2-methylphenyl)-4-(3-phenylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
9-methyl-6-(2-methylphenyl)-4-(3-phenylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 401.51 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6-(2-methylphenyl)-4-(3-phenylpropylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134794332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).