4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)butanamide

C25H29FN4O7 — CID 15988023

IUPAC4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)butanamide
SMILESCOCCNC(=O)CCCn1c(=O)c2cc(OC)c(OC)cc2n(CC(=O)Nc2ccc(F)cc2)c1=O
InChIInChI=1S/C25H29FN4O7/c1-35-12-10-27-22(31)5-4-11-29-24(33)18-13-20(36-2)21(37-3)14-19(18)30(25(29)34)15-23(32)28-17-8-6-16(26)7-9-17/h6-9,13-14H,4-5,10-12,15H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyXVHWFTMACBTVIA-UHFFFAOYSA-N
MW516.53 g/mol
LogP1.50
Rot. Bonds12

About 4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)butanamide

4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)butanamide (PubChem CID 15988023) has the molecular formula C25H29FN4O7 and a molecular weight of 516.53 g/mol. Its IUPAC name is 4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)butanamide.

Molecular Properties

Compound Name4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)butanamide
PubChem CID15988023
Molecular FormulaC25H29FN4O7
Molecular Weight516.53 g/mol
Exact Mass516.20
IUPAC Name4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)butanamide
SMILESCOCCNC(=O)CCCn1c(=O)c2cc(OC)c(OC)cc2n(CC(=O)Nc2ccc(F)cc2)c1=O
InChIInChI=1S/C25H29FN4O7/c1-35-12-10-27-22(31)5-4-11-29-24(33)18-13-20(36-2)21(37-3)14-19(18)30(25(29)34)15-23(32)28-17-8-6-16(26)7-9-17/h6-9,13-14H,4-5,10-12,15H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyXVHWFTMACBTVIA-UHFFFAOYSA-N
XLogP1.50
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)propanamide
CID 15988040
2-[6,7-dimethoxy-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 22423598
N-cyclopentyl-3-[6,7-dimethoxy-1-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide
CID 46506250
2-(2,4-dioxo-3-pentylquinazolin-1-yl)-N-(4-fluorophenyl)acetamide
CID 46860909
2-(8,9-dimethoxy-5-oxo-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-6-yl)-N-(4-fluorophenyl)acetamide
CID 156590571
N-(4-fluorophenyl)-2-(6-methyl-2,4-dioxo-3-propylquinazolin-1-yl)acetamide
CID 71956354
4-[[6,7-dimethoxy-1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-methylbenzamide
CID 50793227
N-(4-fluoro-3-methylphenyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 6502293
5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide
CID 50762808
5-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide
CID 22429577
N-(3,4-dimethoxyphenyl)-2-(6-methyl-2,4-dioxo-3-propylquinazolin-1-yl)acetamide
CID 71956380
3-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 46506259

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)butanamide?
The IUPAC name of 4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)butanamide (CID 15988023) is 4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)butanamide.
What is the SMILES notation for 4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)butanamide?
The canonical SMILES for 4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)butanamide is COCCNC(=O)CCCn1c(=O)c2cc(OC)c(OC)cc2n(CC(=O)Nc2ccc(F)cc2)c1=O.
What is the InChIKey of 4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)butanamide?
The InChIKey is XVHWFTMACBTVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O7/c1-35-12-10-27-22(31)5-4-11-29-24(33)18-13-20(36-2)21(37-3)14-19(18)30(25(29)34)15-23(32)28-17-8-6-16(26)7-9-17/h6-9,13-14H,4-5,10-12,15H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of 4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)butanamide?
4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)butanamide has a molecular weight of 516.53 g/mol, XLogP of 1.50, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)butanamide is sourced from PubChem (CID 15988023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).