5-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide

C24H26ClFN4O4 — CID 50762906

IUPAC5-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide
SMILESCC(C)NC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Cl)cc2F)c1=O
InChIInChI=1S/C24H26ClFN4O4/c1-15(2)27-21(31)9-5-6-12-29-23(33)17-7-3-4-8-20(17)30(24(29)34)14-22(32)28-19-11-10-16(25)13-18(19)26/h3-4,7-8,10-11,13,15H,5-6,9,12,14H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyMXBSREFNHCQDDU-UHFFFAOYSA-N
MW488.95 g/mol
LogP3.29
Rot. Bonds9

About 5-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide

5-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide (PubChem CID 50762906) has the molecular formula C24H26ClFN4O4 and a molecular weight of 488.95 g/mol. Its IUPAC name is 5-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide.

Molecular Properties

Compound Name5-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide
PubChem CID50762906
Molecular FormulaC24H26ClFN4O4
Molecular Weight488.95 g/mol
Exact Mass488.16
IUPAC Name5-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide
SMILESCC(C)NC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Cl)cc2F)c1=O
InChIInChI=1S/C24H26ClFN4O4/c1-15(2)27-21(31)9-5-6-12-29-23(33)17-7-3-4-8-20(17)30(24(29)34)14-22(32)28-19-11-10-16(25)13-18(19)26/h3-4,7-8,10-11,13,15H,5-6,9,12,14H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyMXBSREFNHCQDDU-UHFFFAOYSA-N
XLogP3.29
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 53.29
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-(4-chloro-2-fluorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 51046805
5-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide
CID 50762797
N-(4-chloro-2-fluorophenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 22430085
methyl 4-[[2-[2,4-dioxo-3-[5-oxo-5-(propan-2-ylamino)pentyl]quinazolin-1-yl]acetyl]amino]benzoate
CID 27371261
5-[1-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methylpropyl)pentanamide
CID 50763135
4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]butanamide
CID 46247660
5-[2,4-dioxo-1-[2-oxo-2-(3-phenylpropylamino)ethyl]quinazolin-3-yl]-N-propan-2-ylpentanamide
CID 27371259
5-[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide
CID 50742864
4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 46247817
5-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methylbutyl)pentanamide
CID 50763028
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(2-fluorophenyl)acetamide
CID 46925448
5-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide
CID 50762752

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide?
The IUPAC name of 5-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide (CID 50762906) is 5-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide.
What is the SMILES notation for 5-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide?
The canonical SMILES for 5-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide is CC(C)NC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Cl)cc2F)c1=O.
What is the InChIKey of 5-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide?
The InChIKey is MXBSREFNHCQDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O4/c1-15(2)27-21(31)9-5-6-12-29-23(33)17-7-3-4-8-20(17)30(24(29)34)14-22(32)28-19-11-10-16(25)13-18(19)26/h3-4,7-8,10-11,13,15H,5-6,9,12,14H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of 5-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide?
5-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide has a molecular weight of 488.95 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide is sourced from PubChem (CID 50762906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).