1-[[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea

C22H18ClN5O2 — CID 10740785

IUPAC1-[[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)c1
InChIInChI=1S/C22H18ClN5O2/c1-14-6-4-8-16(12-14)24-22(30)27-26-21-25-19-11-3-2-10-18(19)20(29)28(21)17-9-5-7-15(23)13-17/h2-13H,1H3,(H,25,26)(H2,24,27,30)
InChIKeyRFBFWKXBDBIJEL-UHFFFAOYSA-N
MW419.87 g/mol
LogP4.50
Rot. Bonds4

About 1-[[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea

1-[[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea (PubChem CID 10740785) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is 1-[[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea
PubChem CID10740785
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC Name1-[[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)c1
InChIInChI=1S/C22H18ClN5O2/c1-14-6-4-8-16(12-14)24-22(30)27-26-21-25-19-11-3-2-10-18(19)20(29)28(21)17-9-5-7-15(23)13-17/h2-13H,1H3,(H,25,26)(H2,24,27,30)
InChIKeyRFBFWKXBDBIJEL-UHFFFAOYSA-N
XLogP4.50
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea (CID 10740785) is 1-[[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)c1.
What is the InChIKey of 1-[[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea?
The InChIKey is RFBFWKXBDBIJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c1-14-6-4-8-16(12-14)24-22(30)27-26-21-25-19-11-3-2-10-18(19)20(29)28(21)17-9-5-7-15(23)13-17/h2-13H,1H3,(H,25,26)(H2,24,27,30).
What are the key properties of 1-[[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea?
1-[[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea has a molecular weight of 419.87 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea is sourced from PubChem (CID 10740785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).