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

C21H17FN4O3 — CID 18568363

IUPAC3-(4-fluorophenyl)-5-methyl-N-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccc(F)cc4)c(=O)[nH]c23)cc1
InChIInChI=1S/C21H17FN4O3/c1-12-3-7-14(8-4-12)23-19(27)16-11-25(2)18-17(16)24-21(29)26(20(18)28)15-9-5-13(22)6-10-15/h3-11H,1-2H3,(H,23,27)(H,24,29)
InChIKeyVZULFFCZUQHOAG-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.72
Rot. Bonds3

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

3-(4-fluorophenyl)-5-methyl-N-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 18568363) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-methyl-N-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-methyl-N-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID18568363
Molecular FormulaC21H17FN4O3
Molecular Weight392.39 g/mol
Exact Mass392.13
IUPAC Name3-(4-fluorophenyl)-5-methyl-N-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccc(F)cc4)c(=O)[nH]c23)cc1
InChIInChI=1S/C21H17FN4O3/c1-12-3-7-14(8-4-12)23-19(27)16-11-25(2)18-17(16)24-21(29)26(20(18)28)15-9-5-13(22)6-10-15/h3-11H,1-2H3,(H,23,27)(H,24,29)
InChIKeyVZULFFCZUQHOAG-UHFFFAOYSA-N
XLogP2.72
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568307
N-(4-acetylphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 16820262
N-(4-bromophenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231045
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
N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230865
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
N-(2,2-diethoxyethyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230978
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568333
3-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 27545653

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-methyl-N-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-5-methyl-N-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 18568363) is 3-(4-fluorophenyl)-5-methyl-N-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-5-methyl-N-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-5-methyl-N-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1ccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccc(F)cc4)c(=O)[nH]c23)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-methyl-N-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is VZULFFCZUQHOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3/c1-12-3-7-14(8-4-12)23-19(27)16-11-25(2)18-17(16)24-21(29)26(20(18)28)15-9-5-13(22)6-10-15/h3-11H,1-2H3,(H,23,27)(H,24,29).
What are the key properties of 3-(4-fluorophenyl)-5-methyl-N-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
3-(4-fluorophenyl)-5-methyl-N-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 392.39 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-methyl-N-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 18568363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).