3-benzyl-N-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C22H18F2N4O3 — CID 41231425

IUPAC3-benzyl-N-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCn1cc(C(=O)NCc2c(F)cccc2F)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21
InChIInChI=1S/C22H18F2N4O3/c1-27-12-15(20(29)25-10-14-16(23)8-5-9-17(14)24)18-19(27)21(30)28(22(31)26-18)11-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,25,29)(H,26,31)
InChIKeyFZBDWUMMEBRLEX-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.28
Rot. Bonds5

About 3-benzyl-N-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

3-benzyl-N-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 41231425) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is 3-benzyl-N-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID41231425
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name3-benzyl-N-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCn1cc(C(=O)NCc2c(F)cccc2F)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21
InChIInChI=1S/C22H18F2N4O3/c1-27-12-15(20(29)25-10-14-16(23)8-5-9-17(14)24)18-19(27)21(30)28(22(31)26-18)11-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,25,29)(H,26,31)
InChIKeyFZBDWUMMEBRLEX-UHFFFAOYSA-N
XLogP2.28
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-5-methyl-2,4-dioxo-N-(2-phenylethyl)-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231269
3-benzyl-N-[(4-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568390
3-benzyl-N-(5-chloro-2-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 27369243
3-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568411
3-benzyl-N-(2-methoxy-5-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 27369245
3-benzyl-N-[(2,6-difluorophenyl)methyl]-2-oxo-1H-imidazole-4-carboxamide
CID 112522455
3-benzyl-N-(2,5-dimethoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231363
3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568357
N-[(3-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 27369228
3-benzyl-5-methyl-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231385
3-benzyl-7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 41231476
ethyl 1-(3-benzyl-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonyl)piperidine-4-carboxylate
CID 41231447

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-benzyl-N-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 41231425) is 3-benzyl-N-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-benzyl-N-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-benzyl-N-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cn1cc(C(=O)NCc2c(F)cccc2F)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21.
What is the InChIKey of 3-benzyl-N-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is FZBDWUMMEBRLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3/c1-27-12-15(20(29)25-10-14-16(23)8-5-9-17(14)24)18-19(27)21(30)28(22(31)26-18)11-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,25,29)(H,26,31).
What are the key properties of 3-benzyl-N-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
3-benzyl-N-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 424.41 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 41231425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).