N-(4-acetylphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C22H17FN4O4 — CID 16820262

IUPACN-(4-acetylphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccc(F)cc4)c(=O)[nH]c23)cc1
InChIInChI=1S/C22H17FN4O4/c1-12(28)13-3-7-15(8-4-13)24-20(29)17-11-26(2)19-18(17)25-22(31)27(21(19)30)16-9-5-14(23)6-10-16/h3-11H,1-2H3,(H,24,29)(H,25,31)
InChIKeyOXWPUMSPNMJKIV-UHFFFAOYSA-N
MW420.40 g/mol
LogP2.61
Rot. Bonds4

About N-(4-acetylphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

N-(4-acetylphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 16820262) has the molecular formula C22H17FN4O4 and a molecular weight of 420.40 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID16820262
Molecular FormulaC22H17FN4O4
Molecular Weight420.40 g/mol
Exact Mass420.12
IUPAC NameN-(4-acetylphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccc(F)cc4)c(=O)[nH]c23)cc1
InChIInChI=1S/C22H17FN4O4/c1-12(28)13-3-7-15(8-4-13)24-20(29)17-11-26(2)19-18(17)25-22(31)27(21(19)30)16-9-5-14(23)6-10-16/h3-11H,1-2H3,(H,24,29)(H,25,31)
InChIKeyOXWPUMSPNMJKIV-UHFFFAOYSA-N
XLogP2.61
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)-5-methyl-N-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568363
N-(4-fluorophenyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568307
N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230865
N-(3,4-difluorophenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231084
5-methyl-3-(4-methylphenyl)-2,4-dioxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231064
N-(3,4-dimethylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 44965729
3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568357
N-(2-ethylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231026
3-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 27545653
N-(2,5-dichlorophenyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230501
1-N-(4-acetylphenyl)-4-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049917
methyl 4-[[3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate
CID 7137421

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 16820262) is N-(4-acetylphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CC(=O)c1ccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccc(F)cc4)c(=O)[nH]c23)cc1.
What is the InChIKey of N-(4-acetylphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is OXWPUMSPNMJKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O4/c1-12(28)13-3-7-15(8-4-13)24-20(29)17-11-26(2)19-18(17)25-22(31)27(21(19)30)16-9-5-14(23)6-10-16/h3-11H,1-2H3,(H,24,29)(H,25,31).
What are the key properties of N-(4-acetylphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-(4-acetylphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 420.40 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 16820262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).