1-[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-3-phenylurea

C23H19ClN4O2 — CID 1174061

IUPAC1-[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-3-phenylurea
SMILESCc1nc2ccc(NC(=O)Nc3ccccc3)cc2c(=O)n1Cc1cccc(Cl)c1
InChIInChI=1S/C23H19ClN4O2/c1-15-25-21-11-10-19(27-23(30)26-18-8-3-2-4-9-18)13-20(21)22(29)28(15)14-16-6-5-7-17(24)12-16/h2-13H,14H2,1H3,(H2,26,27,30)
InChIKeyXINNJXGKQXMXFE-UHFFFAOYSA-N
MW418.88 g/mol
LogP5.05
Rot. Bonds4

About 1-[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-3-phenylurea

1-[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-3-phenylurea (PubChem CID 1174061) has the molecular formula C23H19ClN4O2 and a molecular weight of 418.88 g/mol. Its IUPAC name is 1-[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-3-phenylurea
PubChem CID1174061
Molecular FormulaC23H19ClN4O2
Molecular Weight418.88 g/mol
Exact Mass418.12
IUPAC Name1-[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-3-phenylurea
SMILESCc1nc2ccc(NC(=O)Nc3ccccc3)cc2c(=O)n1Cc1cccc(Cl)c1
InChIInChI=1S/C23H19ClN4O2/c1-15-25-21-11-10-19(27-23(30)26-18-8-3-2-4-9-18)13-20(21)22(29)28(15)14-16-6-5-7-17(24)12-16/h2-13H,14H2,1H3,(H2,26,27,30)
InChIKeyXINNJXGKQXMXFE-UHFFFAOYSA-N
XLogP5.05
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-3-phenylurea?
The IUPAC name of 1-[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-3-phenylurea (CID 1174061) is 1-[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-3-phenylurea.
What is the SMILES notation for 1-[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-3-phenylurea?
The canonical SMILES for 1-[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-3-phenylurea is Cc1nc2ccc(NC(=O)Nc3ccccc3)cc2c(=O)n1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-3-phenylurea?
The InChIKey is XINNJXGKQXMXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2/c1-15-25-21-11-10-19(27-23(30)26-18-8-3-2-4-9-18)13-20(21)22(29)28(15)14-16-6-5-7-17(24)12-16/h2-13H,14H2,1H3,(H2,26,27,30).
What are the key properties of 1-[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-3-phenylurea?
1-[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-3-phenylurea has a molecular weight of 418.88 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-3-phenylurea is sourced from PubChem (CID 1174061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).