2-[4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-pentylacetamide

C29H29FN4O4 — CID 50762709

IUPAC2-[4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-pentylacetamide
SMILESCCCCCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C29H29FN4O4/c1-2-3-6-17-31-26(35)18-20-9-15-23(16-10-20)34-28(37)24-7-4-5-8-25(24)33(29(34)38)19-27(36)32-22-13-11-21(30)12-14-22/h4-5,7-16H,2-3,6,17-19H2,1H3,(H,31,35)(H,32,36)
InChIKeyVCPAKMRVLBHZIE-UHFFFAOYSA-N
MW516.57 g/mol
LogP3.78
Rot. Bonds10

About 2-[4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-pentylacetamide

2-[4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-pentylacetamide (PubChem CID 50762709) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is 2-[4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-pentylacetamide.

Molecular Properties

Compound Name2-[4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-pentylacetamide
PubChem CID50762709
Molecular FormulaC29H29FN4O4
Molecular Weight516.57 g/mol
Exact Mass516.22
IUPAC Name2-[4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-pentylacetamide
SMILESCCCCCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C29H29FN4O4/c1-2-3-6-17-31-26(35)18-20-9-15-23(16-10-20)34-28(37)24-7-4-5-8-25(24)33(29(34)38)19-27(36)32-22-13-11-21(30)12-14-22/h4-5,7-16H,2-3,6,17-19H2,1H3,(H,31,35)(H,32,36)
InChIKeyVCPAKMRVLBHZIE-UHFFFAOYSA-N
XLogP3.78
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 53.78
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

2-[4-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-propylacetamide
CID 50763323
N-butyl-2-[4-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]acetamide
CID 50762582
2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-butylacetamide
CID 42585859
2-[4-[1-(2-anilino-2-oxoethyl)-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methoxyethyl)acetamide
CID 50762552
2-(2,4-dioxo-3-pentylquinazolin-1-yl)-N-(4-fluorophenyl)acetamide
CID 46860909
2-[4-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(3-methylbutyl)acetamide
CID 50763139
2-[4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-pentylacetamide
CID 50762542
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 22429419
2-[4-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide
CID 50762496
2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide
CID 50762454
methyl 4-[[2-[3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate
CID 50763335
N-(4-fluorophenyl)-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502404

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-pentylacetamide?
The IUPAC name of 2-[4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-pentylacetamide (CID 50762709) is 2-[4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-pentylacetamide.
What is the SMILES notation for 2-[4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-pentylacetamide?
The canonical SMILES for 2-[4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-pentylacetamide is CCCCCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1.
What is the InChIKey of 2-[4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-pentylacetamide?
The InChIKey is VCPAKMRVLBHZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-2-3-6-17-31-26(35)18-20-9-15-23(16-10-20)34-28(37)24-7-4-5-8-25(24)33(29(34)38)19-27(36)32-22-13-11-21(30)12-14-22/h4-5,7-16H,2-3,6,17-19H2,1H3,(H,31,35)(H,32,36).
What are the key properties of 2-[4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-pentylacetamide?
2-[4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-pentylacetamide has a molecular weight of 516.57 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-pentylacetamide is sourced from PubChem (CID 50762709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).