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

C21H16F2N4O3 — CID 18568357

IUPAC3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(F)cc2)c2[nH]c(=O)n(-c3ccc(F)cc3)c(=O)c21
InChIInChI=1S/C21H16F2N4O3/c1-26-11-16(19(28)24-10-12-2-4-13(22)5-3-12)17-18(26)20(29)27(21(30)25-17)15-8-6-14(23)7-9-15/h2-9,11H,10H2,1H3,(H,24,28)(H,25,30)
InChIKeySZNHDUWMWJTSKJ-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.23
Rot. Bonds4

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

3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 18568357) has the molecular formula C21H16F2N4O3 and a molecular weight of 410.38 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID18568357
Molecular FormulaC21H16F2N4O3
Molecular Weight410.38 g/mol
Exact Mass410.12
IUPAC Name3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(F)cc2)c2[nH]c(=O)n(-c3ccc(F)cc3)c(=O)c21
InChIInChI=1S/C21H16F2N4O3/c1-26-11-16(19(28)24-10-12-2-4-13(22)5-3-12)17-18(26)20(29)27(21(30)25-17)15-8-6-14(23)7-9-15/h2-9,11H,10H2,1H3,(H,24,28)(H,25,30)
InChIKeySZNHDUWMWJTSKJ-UHFFFAOYSA-N
XLogP2.23
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230784
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-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230865
N-(2,2-diethoxyethyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230978
N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230447
3-benzyl-N-[(4-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568390
3-benzyl-N-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231425
5-methyl-3-(4-methylphenyl)-2,4-dioxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231064
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 42785293
3-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 27545653
N-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 22574394

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 18568357) is 3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cn1cc(C(=O)NCc2ccc(F)cc2)c2[nH]c(=O)n(-c3ccc(F)cc3)c(=O)c21.
What is the InChIKey of 3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is SZNHDUWMWJTSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O3/c1-26-11-16(19(28)24-10-12-2-4-13(22)5-3-12)17-18(26)20(29)27(21(30)25-17)15-8-6-14(23)7-9-15/h2-9,11H,10H2,1H3,(H,24,28)(H,25,30).
What are the key properties of 3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 410.38 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 18568357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).