2-(benzylamino)-6-(4-methoxyphenyl)-3-methyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-one

C22H23N5O2 — CID 139217225

IUPAC2-(benzylamino)-6-(4-methoxyphenyl)-3-methyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-one
SMILESCOc1ccc(C2=Nc3c(nc(NCc4ccccc4)n(C)c3=O)NCC2)cc1
InChIInChI=1S/C22H23N5O2/c1-27-21(28)19-20(26-22(27)24-14-15-6-4-3-5-7-15)23-13-12-18(25-19)16-8-10-17(29-2)11-9-16/h3-11,23H,12-14H2,1-2H3,(H,24,26)
InChIKeyIGTUIZCXZNLXET-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.34
Rot. Bonds5

About 2-(benzylamino)-6-(4-methoxyphenyl)-3-methyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-one

2-(benzylamino)-6-(4-methoxyphenyl)-3-methyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-one (PubChem CID 139217225) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-(benzylamino)-6-(4-methoxyphenyl)-3-methyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-one.

Molecular Properties

Compound Name2-(benzylamino)-6-(4-methoxyphenyl)-3-methyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-one
PubChem CID139217225
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name2-(benzylamino)-6-(4-methoxyphenyl)-3-methyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-one
SMILESCOc1ccc(C2=Nc3c(nc(NCc4ccccc4)n(C)c3=O)NCC2)cc1
InChIInChI=1S/C22H23N5O2/c1-27-21(28)19-20(26-22(27)24-14-15-6-4-3-5-7-15)23-13-12-18(25-19)16-8-10-17(29-2)11-9-16/h3-11,23H,12-14H2,1-2H3,(H,24,26)
InChIKeyIGTUIZCXZNLXET-UHFFFAOYSA-N
XLogP3.34
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(benzylamino)-6-(4-methoxyphenyl)-3-methyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

N-benzyl-5-(4-methoxyphenyl)-1,2-oxazol-3-amine
CID 46173648
(7R)-7-(benzylamino)-2-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 125127113
N-benzyl-3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide
CID 45107088
2-benzyl-4-(4-methoxyphenyl)pyridazin-3-one
CID 56927385
1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone
CID 5137673
methyl 4-(benzylamino)-2-(4-methoxyphenyl)-1H-imidazole-5-carboxylate
CID 562627
8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4034820
2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile
CID 2727385
N-benzyl-2-(4-methoxyphenyl)quinazolin-4-amine
CID 949742
5-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-amine
CID 4000715
1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
CID 662386
5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-amine
CID 1096522

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-6-(4-methoxyphenyl)-3-methyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-one?
The IUPAC name of 2-(benzylamino)-6-(4-methoxyphenyl)-3-methyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-one (CID 139217225) is 2-(benzylamino)-6-(4-methoxyphenyl)-3-methyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-one.
What is the SMILES notation for 2-(benzylamino)-6-(4-methoxyphenyl)-3-methyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-one?
The canonical SMILES for 2-(benzylamino)-6-(4-methoxyphenyl)-3-methyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-one is COc1ccc(C2=Nc3c(nc(NCc4ccccc4)n(C)c3=O)NCC2)cc1.
What is the InChIKey of 2-(benzylamino)-6-(4-methoxyphenyl)-3-methyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-one?
The InChIKey is IGTUIZCXZNLXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-27-21(28)19-20(26-22(27)24-14-15-6-4-3-5-7-15)23-13-12-18(25-19)16-8-10-17(29-2)11-9-16/h3-11,23H,12-14H2,1-2H3,(H,24,26).
What are the key properties of 2-(benzylamino)-6-(4-methoxyphenyl)-3-methyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-one?
2-(benzylamino)-6-(4-methoxyphenyl)-3-methyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-one has a molecular weight of 389.46 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-6-(4-methoxyphenyl)-3-methyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-one is sourced from PubChem (CID 139217225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).