1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-1-(4-methoxyphenyl)-3-phenylurea

C31H28N4O3 — CID 5244199

IUPAC1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-1-(4-methoxyphenyl)-3-phenylurea
SMILESCOc1ccc(N(C(=O)Nc2ccccc2)C(C)c2nc3ccccc3c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C31H28N4O3/c1-22(35(25-17-19-26(38-2)20-18-25)31(37)32-24-13-7-4-8-14-24)29-33-28-16-10-9-15-27(28)30(36)34(29)21-23-11-5-3-6-12-23/h3-20,22H,21H2,1-2H3,(H,32,37)
InChIKeyOFECOXXGESBFNZ-UHFFFAOYSA-N
MW504.59 g/mol
LogP6.25
Rot. Bonds7

About 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-1-(4-methoxyphenyl)-3-phenylurea

1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-1-(4-methoxyphenyl)-3-phenylurea (PubChem CID 5244199) has the molecular formula C31H28N4O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-1-(4-methoxyphenyl)-3-phenylurea.

Molecular Properties

Compound Name1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-1-(4-methoxyphenyl)-3-phenylurea
PubChem CID5244199
Molecular FormulaC31H28N4O3
Molecular Weight504.59 g/mol
Exact Mass504.22
IUPAC Name1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-1-(4-methoxyphenyl)-3-phenylurea
SMILESCOc1ccc(N(C(=O)Nc2ccccc2)C(C)c2nc3ccccc3c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C31H28N4O3/c1-22(35(25-17-19-26(38-2)20-18-25)31(37)32-24-13-7-4-8-14-24)29-33-28-16-10-9-15-27(28)30(36)34(29)21-23-11-5-3-6-12-23/h3-20,22H,21H2,1-2H3,(H,32,37)
InChIKeyOFECOXXGESBFNZ-UHFFFAOYSA-N
XLogP6.25
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-ethyl-4-methoxybenzamide
CID 42711179
1-methyl-1-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]-3-phenylurea
CID 42713756
1-[3-[(4-methoxyphenyl)methyl]-2-oxoquinazolin-4-yl]-3-phenylurea
CID 18585014
1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-bromophenyl)-1-butylurea
CID 42713867
3-benzyl-2-[(1R)-1-(ethylamino)ethyl]quinazolin-4-one
CID 769316
3-(3-chlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea
CID 42717102
3-(3-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea
CID 10393906
3-(4-methoxyphenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)urea
CID 4690566
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 42711404
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-[2-(dimethylamino)ethyl]-3-methylbutanamide
CID 42714905
1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-naphthalen-1-ylurea
CID 42713839
1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-methoxyethyl)-3-phenylurea
CID 42713023

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-1-(4-methoxyphenyl)-3-phenylurea?
The IUPAC name of 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-1-(4-methoxyphenyl)-3-phenylurea (CID 5244199) is 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-1-(4-methoxyphenyl)-3-phenylurea.
What is the SMILES notation for 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-1-(4-methoxyphenyl)-3-phenylurea?
The canonical SMILES for 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-1-(4-methoxyphenyl)-3-phenylurea is COc1ccc(N(C(=O)Nc2ccccc2)C(C)c2nc3ccccc3c(=O)n2Cc2ccccc2)cc1.
What is the InChIKey of 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-1-(4-methoxyphenyl)-3-phenylurea?
The InChIKey is OFECOXXGESBFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3/c1-22(35(25-17-19-26(38-2)20-18-25)31(37)32-24-13-7-4-8-14-24)29-33-28-16-10-9-15-27(28)30(36)34(29)21-23-11-5-3-6-12-23/h3-20,22H,21H2,1-2H3,(H,32,37).
What are the key properties of 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-1-(4-methoxyphenyl)-3-phenylurea?
1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-1-(4-methoxyphenyl)-3-phenylurea has a molecular weight of 504.59 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-1-(4-methoxyphenyl)-3-phenylurea is sourced from PubChem (CID 5244199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).