1-[[2-methyl-3-(3-methyl-2,7-dioxoazepan-3-yl)-4-oxoquinazolin-6-yl]methyl]-3-(3-methylphenyl)urea

C25H27N5O4 — CID 163926206

IUPAC1-[[2-methyl-3-(3-methyl-2,7-dioxoazepan-3-yl)-4-oxoquinazolin-6-yl]methyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NCc2ccc3nc(C)n(C4(C)CCCC(=O)NC4=O)c(=O)c3c2)c1
InChIInChI=1S/C25H27N5O4/c1-15-6-4-7-18(12-15)28-24(34)26-14-17-9-10-20-19(13-17)22(32)30(16(2)27-20)25(3)11-5-8-21(31)29-23(25)33/h4,6-7,9-10,12-13H,5,8,11,14H2,1-3H3,(H2,26,28,34)(H,29,31,33)
InChIKeyRERQXLXSGWVCNL-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.88
Rot. Bonds4

About 1-[[2-methyl-3-(3-methyl-2,7-dioxoazepan-3-yl)-4-oxoquinazolin-6-yl]methyl]-3-(3-methylphenyl)urea

1-[[2-methyl-3-(3-methyl-2,7-dioxoazepan-3-yl)-4-oxoquinazolin-6-yl]methyl]-3-(3-methylphenyl)urea (PubChem CID 163926206) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 1-[[2-methyl-3-(3-methyl-2,7-dioxoazepan-3-yl)-4-oxoquinazolin-6-yl]methyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[[2-methyl-3-(3-methyl-2,7-dioxoazepan-3-yl)-4-oxoquinazolin-6-yl]methyl]-3-(3-methylphenyl)urea
PubChem CID163926206
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name1-[[2-methyl-3-(3-methyl-2,7-dioxoazepan-3-yl)-4-oxoquinazolin-6-yl]methyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NCc2ccc3nc(C)n(C4(C)CCCC(=O)NC4=O)c(=O)c3c2)c1
InChIInChI=1S/C25H27N5O4/c1-15-6-4-7-18(12-15)28-24(34)26-14-17-9-10-20-19(13-17)22(32)30(16(2)27-20)25(3)11-5-8-21(31)29-23(25)33/h4,6-7,9-10,12-13H,5,8,11,14H2,1-3H3,(H2,26,28,34)(H,29,31,33)
InChIKeyRERQXLXSGWVCNL-UHFFFAOYSA-N
XLogP2.88
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[2-methyl-3-(3-methyl-2,7-dioxoazepan-3-yl)-4-oxoquinazolin-6-yl]methyl]-3-(3-methylphenyl)urea 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

1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea
CID 86344128
1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966659
1-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]cyclohexane-1-carboxamide
CID 119287309
1-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)urea
CID 47172104
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea
CID 46387376
(3R)-3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione
CID 24964387
2-[(3-methylphenyl)carbamoylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 38743284
2-[(3-methylphenyl)carbamoylamino]-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55963988
(2S)-6-amino-2-[6-[[(3,4-dimethylphenyl)carbamoylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]-5-oxohexanamide
CID 170191811
1-(3-aminophenyl)-3-[(3-methylphenyl)methyl]urea
CID 54944882
1-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-(3-methylphenyl)urea
CID 15337407
N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 55957158

Frequently Asked Questions

What is the IUPAC name of 1-[[2-methyl-3-(3-methyl-2,7-dioxoazepan-3-yl)-4-oxoquinazolin-6-yl]methyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[[2-methyl-3-(3-methyl-2,7-dioxoazepan-3-yl)-4-oxoquinazolin-6-yl]methyl]-3-(3-methylphenyl)urea (CID 163926206) is 1-[[2-methyl-3-(3-methyl-2,7-dioxoazepan-3-yl)-4-oxoquinazolin-6-yl]methyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[[2-methyl-3-(3-methyl-2,7-dioxoazepan-3-yl)-4-oxoquinazolin-6-yl]methyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[[2-methyl-3-(3-methyl-2,7-dioxoazepan-3-yl)-4-oxoquinazolin-6-yl]methyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NCc2ccc3nc(C)n(C4(C)CCCC(=O)NC4=O)c(=O)c3c2)c1.
What is the InChIKey of 1-[[2-methyl-3-(3-methyl-2,7-dioxoazepan-3-yl)-4-oxoquinazolin-6-yl]methyl]-3-(3-methylphenyl)urea?
The InChIKey is RERQXLXSGWVCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-15-6-4-7-18(12-15)28-24(34)26-14-17-9-10-20-19(13-17)22(32)30(16(2)27-20)25(3)11-5-8-21(31)29-23(25)33/h4,6-7,9-10,12-13H,5,8,11,14H2,1-3H3,(H2,26,28,34)(H,29,31,33).
What are the key properties of 1-[[2-methyl-3-(3-methyl-2,7-dioxoazepan-3-yl)-4-oxoquinazolin-6-yl]methyl]-3-(3-methylphenyl)urea?
1-[[2-methyl-3-(3-methyl-2,7-dioxoazepan-3-yl)-4-oxoquinazolin-6-yl]methyl]-3-(3-methylphenyl)urea has a molecular weight of 461.52 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methyl-3-(3-methyl-2,7-dioxoazepan-3-yl)-4-oxoquinazolin-6-yl]methyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 163926206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).