5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]pentanamide

C28H26Cl2N4O4 — CID 46247690

IUPAC5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]pentanamide
SMILESO=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O)NCc1ccccc1Cl
InChIInChI=1S/C28H26Cl2N4O4/c29-20-9-7-10-21(16-20)32-26(36)18-34-24-13-4-2-11-22(24)27(37)33(28(34)38)15-6-5-14-25(35)31-17-19-8-1-3-12-23(19)30/h1-4,7-13,16H,5-6,14-15,17-18H2,(H,31,35)(H,32,36)
InChIKeyIHBANFQVTLUWND-UHFFFAOYSA-N
MW553.45 g/mol
LogP4.60
Rot. Bonds10

About 5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]pentanamide

5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]pentanamide (PubChem CID 46247690) has the molecular formula C28H26Cl2N4O4 and a molecular weight of 553.45 g/mol. Its IUPAC name is 5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]pentanamide.

Molecular Properties

Compound Name5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]pentanamide
PubChem CID46247690
Molecular FormulaC28H26Cl2N4O4
Molecular Weight553.45 g/mol
Exact Mass552.13
IUPAC Name5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]pentanamide
SMILESO=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O)NCc1ccccc1Cl
InChIInChI=1S/C28H26Cl2N4O4/c29-20-9-7-10-21(16-20)32-26(36)18-34-24-13-4-2-11-22(24)27(37)33(28(34)38)15-6-5-14-25(35)31-17-19-8-1-3-12-23(19)30/h1-4,7-13,16H,5-6,14-15,17-18H2,(H,31,35)(H,32,36)
InChIKeyIHBANFQVTLUWND-UHFFFAOYSA-N
XLogP4.60
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.45
LogP ≤ 54.60
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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Related Compounds

N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 22429770
N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 15989369
N-[(2-chlorophenyl)methyl]-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 22429771
N-[(2-chlorophenyl)methyl]-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 22429763
N-[(2-chlorophenyl)methyl]-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 16801019
4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]butanamide
CID 46247660
5-[1-(2-anilino-2-oxoethyl)-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide
CID 50763061
N-[(2-chlorophenyl)methyl]-2-[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]acetamide
CID 6502350
N-(3-chlorophenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetamide
CID 22430065
N-[(2-chlorophenyl)methyl]-4-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]butanamide
CID 2134273
5-[1-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methylpropyl)pentanamide
CID 50763135
5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide
CID 50762808

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]pentanamide?
The IUPAC name of 5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]pentanamide (CID 46247690) is 5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]pentanamide.
What is the SMILES notation for 5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]pentanamide?
The canonical SMILES for 5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]pentanamide is O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O)NCc1ccccc1Cl.
What is the InChIKey of 5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]pentanamide?
The InChIKey is IHBANFQVTLUWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O4/c29-20-9-7-10-21(16-20)32-26(36)18-34-24-13-4-2-11-22(24)27(37)33(28(34)38)15-6-5-14-25(35)31-17-19-8-1-3-12-23(19)30/h1-4,7-13,16H,5-6,14-15,17-18H2,(H,31,35)(H,32,36).
What are the key properties of 5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]pentanamide?
5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]pentanamide has a molecular weight of 553.45 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]pentanamide is sourced from PubChem (CID 46247690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).