4-anilino-N-(3-chloro-2-methylphenyl)quinazoline-2-carboxamide

C22H17ClN4O — CID 53020339

IUPAC4-anilino-N-(3-chloro-2-methylphenyl)quinazoline-2-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1nc(Nc2ccccc2)c2ccccc2n1
InChIInChI=1S/C22H17ClN4O/c1-14-17(23)11-7-13-18(14)26-22(28)21-25-19-12-6-5-10-16(19)20(27-21)24-15-8-3-2-4-9-15/h2-13H,1H3,(H,26,28)(H,24,25,27)
InChIKeyIIVAANKSFHCRNB-UHFFFAOYSA-N
MW388.86 g/mol
LogP5.59
Rot. Bonds4

About 4-anilino-N-(3-chloro-2-methylphenyl)quinazoline-2-carboxamide

4-anilino-N-(3-chloro-2-methylphenyl)quinazoline-2-carboxamide (PubChem CID 53020339) has the molecular formula C22H17ClN4O and a molecular weight of 388.86 g/mol. Its IUPAC name is 4-anilino-N-(3-chloro-2-methylphenyl)quinazoline-2-carboxamide.

Molecular Properties

Compound Name4-anilino-N-(3-chloro-2-methylphenyl)quinazoline-2-carboxamide
PubChem CID53020339
Molecular FormulaC22H17ClN4O
Molecular Weight388.86 g/mol
Exact Mass388.11
IUPAC Name4-anilino-N-(3-chloro-2-methylphenyl)quinazoline-2-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1nc(Nc2ccccc2)c2ccccc2n1
InChIInChI=1S/C22H17ClN4O/c1-14-17(23)11-7-13-18(14)26-22(28)21-25-19-12-6-5-10-16(19)20(27-21)24-15-8-3-2-4-9-15/h2-13H,1H3,(H,26,28)(H,24,25,27)
InChIKeyIIVAANKSFHCRNB-UHFFFAOYSA-N
XLogP5.59
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.86
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chloroanilino)-N-(3-chlorophenyl)quinazoline-2-carboxamide
CID 20966031
4-(3-methylanilino)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazoline-2-carboxamide
CID 53029202
2-N-(3-chloro-2-methylphenyl)-4-N-(4-methylphenyl)quinazoline-2,4-diamine
CID 71690632
4-(4-chloroanilino)-N-(4-fluorophenyl)quinazoline-2-carboxamide
CID 20966030
4-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]quinazoline-2-carboxamide
CID 22334924
2-N-(3-chloro-2-methylphenyl)-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine
CID 71691183
N-(3-chloro-2-methylphenyl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide
CID 4598945
N-ethyl-4-(3-methylanilino)quinazoline-2-carboxamide
CID 20966077
N-(3-chloro-2-methylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 50745463
6-N-(3-chloro-2-methylphenyl)-2-N-(2-methylphenyl)pyridine-2,6-dicarboxamide
CID 109100060
N-(2-chlorophenyl)-2-methylquinoline-4-carboxamide
CID 856039
N-(4-anilinoquinazolin-2-yl)acetamide
CID 69107194

Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-(3-chloro-2-methylphenyl)quinazoline-2-carboxamide?
The IUPAC name of 4-anilino-N-(3-chloro-2-methylphenyl)quinazoline-2-carboxamide (CID 53020339) is 4-anilino-N-(3-chloro-2-methylphenyl)quinazoline-2-carboxamide.
What is the SMILES notation for 4-anilino-N-(3-chloro-2-methylphenyl)quinazoline-2-carboxamide?
The canonical SMILES for 4-anilino-N-(3-chloro-2-methylphenyl)quinazoline-2-carboxamide is Cc1c(Cl)cccc1NC(=O)c1nc(Nc2ccccc2)c2ccccc2n1.
What is the InChIKey of 4-anilino-N-(3-chloro-2-methylphenyl)quinazoline-2-carboxamide?
The InChIKey is IIVAANKSFHCRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O/c1-14-17(23)11-7-13-18(14)26-22(28)21-25-19-12-6-5-10-16(19)20(27-21)24-15-8-3-2-4-9-15/h2-13H,1H3,(H,26,28)(H,24,25,27).
What are the key properties of 4-anilino-N-(3-chloro-2-methylphenyl)quinazoline-2-carboxamide?
4-anilino-N-(3-chloro-2-methylphenyl)quinazoline-2-carboxamide has a molecular weight of 388.86 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-(3-chloro-2-methylphenyl)quinazoline-2-carboxamide is sourced from PubChem (CID 53020339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).