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

C22H17Cl2N5O2 — CID 10742340

IUPAC1-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C22H17Cl2N5O2/c1-13-5-4-6-14(11-13)25-22(31)28-27-21-26-19-8-3-2-7-16(19)20(30)29(21)15-9-10-17(23)18(24)12-15/h2-12H,1H3,(H,26,27)(H2,25,28,31)
InChIKeyKNQMNBLPELATGX-UHFFFAOYSA-N
MW454.32 g/mol
LogP5.15
Rot. Bonds4

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

1-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea (PubChem CID 10742340) has the molecular formula C22H17Cl2N5O2 and a molecular weight of 454.32 g/mol. Its IUPAC name is 1-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea
PubChem CID10742340
Molecular FormulaC22H17Cl2N5O2
Molecular Weight454.32 g/mol
Exact Mass453.08
IUPAC Name1-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C22H17Cl2N5O2/c1-13-5-4-6-14(11-13)25-22(31)28-27-21-26-19-8-3-2-7-16(19)20(30)29(21)15-9-10-17(23)18(24)12-15/h2-12H,1H3,(H,26,27)(H2,25,28,31)
InChIKeyKNQMNBLPELATGX-UHFFFAOYSA-N
XLogP5.15
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.32
LogP ≤ 55.15
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-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea (CID 10742340) is 1-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea?
The InChIKey is KNQMNBLPELATGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N5O2/c1-13-5-4-6-14(11-13)25-22(31)28-27-21-26-19-8-3-2-7-16(19)20(30)29(21)15-9-10-17(23)18(24)12-15/h2-12H,1H3,(H,26,27)(H2,25,28,31).
What are the key properties of 1-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea?
1-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea has a molecular weight of 454.32 g/mol, XLogP of 5.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]amino]-3-(3-methylphenyl)urea is sourced from PubChem (CID 10742340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).