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

C22H19FN4O5 — CID 41230865

IUPACN-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccc(F)cc4)c(=O)[nH]c23)cc1OC
InChIInChI=1S/C22H19FN4O5/c1-26-11-15(20(28)24-13-6-9-16(31-2)17(10-13)32-3)18-19(26)21(29)27(22(30)25-18)14-7-4-12(23)5-8-14/h4-11H,1-3H3,(H,24,28)(H,25,30)
InChIKeyXCERXVQDQGRZTI-UHFFFAOYSA-N
MW438.42 g/mol
LogP2.43
Rot. Bonds5

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

N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 41230865) has the molecular formula C22H19FN4O5 and a molecular weight of 438.42 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID41230865
Molecular FormulaC22H19FN4O5
Molecular Weight438.42 g/mol
Exact Mass438.13
IUPAC NameN-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccc(F)cc4)c(=O)[nH]c23)cc1OC
InChIInChI=1S/C22H19FN4O5/c1-26-11-15(20(28)24-13-6-9-16(31-2)17(10-13)32-3)18-19(26)21(29)27(22(30)25-18)14-7-4-12(23)5-8-14/h4-11H,1-3H3,(H,24,28)(H,25,30)
InChIKeyXCERXVQDQGRZTI-UHFFFAOYSA-N
XLogP2.43
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-acetylphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 16820262
N-(3,4-difluorophenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231084
N-(3,4-dimethylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 44965729
3-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 27545653
5-methyl-3-(4-methylphenyl)-2,4-dioxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231064
N-(4-bromophenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231045
3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568357
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
N,3-bis(3,4-dimethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 41028331
N-(3,4-dimethoxyphenyl)-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121025230
N-(2-ethylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231026

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 41230865) is N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COc1ccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccc(F)cc4)c(=O)[nH]c23)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is XCERXVQDQGRZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O5/c1-26-11-15(20(28)24-13-6-9-16(31-2)17(10-13)32-3)18-19(26)21(29)27(22(30)25-18)14-7-4-12(23)5-8-14/h4-11H,1-3H3,(H,24,28)(H,25,30).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 438.42 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 41230865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).