3-(4-chloroanilino)-N-[3-(dimethylamino)propyl]-4-oxoquinazoline-2-carboxamide

C20H22ClN5O2 — CID 165388811

IUPAC3-(4-chloroanilino)-N-[3-(dimethylamino)propyl]-4-oxoquinazoline-2-carboxamide
SMILESCN(C)CCCNC(=O)c1nc2ccccc2c(=O)n1Nc1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN5O2/c1-25(2)13-5-12-22-19(27)18-23-17-7-4-3-6-16(17)20(28)26(18)24-15-10-8-14(21)9-11-15/h3-4,6-11,24H,5,12-13H2,1-2H3,(H,22,27)
InChIKeyFTKVCUXUYCTKBH-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.61
Rot. Bonds7

About 3-(4-chloroanilino)-N-[3-(dimethylamino)propyl]-4-oxoquinazoline-2-carboxamide

3-(4-chloroanilino)-N-[3-(dimethylamino)propyl]-4-oxoquinazoline-2-carboxamide (PubChem CID 165388811) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-(4-chloroanilino)-N-[3-(dimethylamino)propyl]-4-oxoquinazoline-2-carboxamide.

Molecular Properties

Compound Name3-(4-chloroanilino)-N-[3-(dimethylamino)propyl]-4-oxoquinazoline-2-carboxamide
PubChem CID165388811
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name3-(4-chloroanilino)-N-[3-(dimethylamino)propyl]-4-oxoquinazoline-2-carboxamide
SMILESCN(C)CCCNC(=O)c1nc2ccccc2c(=O)n1Nc1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN5O2/c1-25(2)13-5-12-22-19(27)18-23-17-7-4-3-6-16(17)20(28)26(18)24-15-10-8-14(21)9-11-15/h3-4,6-11,24H,5,12-13H2,1-2H3,(H,22,27)
InChIKeyFTKVCUXUYCTKBH-UHFFFAOYSA-N
XLogP2.61
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-N-[3-(dimethylamino)propyl]-4-oxoquinazoline-2-carboxamide?
The IUPAC name of 3-(4-chloroanilino)-N-[3-(dimethylamino)propyl]-4-oxoquinazoline-2-carboxamide (CID 165388811) is 3-(4-chloroanilino)-N-[3-(dimethylamino)propyl]-4-oxoquinazoline-2-carboxamide.
What is the SMILES notation for 3-(4-chloroanilino)-N-[3-(dimethylamino)propyl]-4-oxoquinazoline-2-carboxamide?
The canonical SMILES for 3-(4-chloroanilino)-N-[3-(dimethylamino)propyl]-4-oxoquinazoline-2-carboxamide is CN(C)CCCNC(=O)c1nc2ccccc2c(=O)n1Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chloroanilino)-N-[3-(dimethylamino)propyl]-4-oxoquinazoline-2-carboxamide?
The InChIKey is FTKVCUXUYCTKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-25(2)13-5-12-22-19(27)18-23-17-7-4-3-6-16(17)20(28)26(18)24-15-10-8-14(21)9-11-15/h3-4,6-11,24H,5,12-13H2,1-2H3,(H,22,27).
What are the key properties of 3-(4-chloroanilino)-N-[3-(dimethylamino)propyl]-4-oxoquinazoline-2-carboxamide?
3-(4-chloroanilino)-N-[3-(dimethylamino)propyl]-4-oxoquinazoline-2-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-N-[3-(dimethylamino)propyl]-4-oxoquinazoline-2-carboxamide is sourced from PubChem (CID 165388811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).