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

C23H22N4O3 — CID 41231269

IUPAC3-benzyl-5-methyl-2,4-dioxo-N-(2-phenylethyl)-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCn1cc(C(=O)NCCc2ccccc2)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21
InChIInChI=1S/C23H22N4O3/c1-26-15-18(21(28)24-13-12-16-8-4-2-5-9-16)19-20(26)22(29)27(23(30)25-19)14-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,24,28)(H,25,30)
InChIKeyBKSVMRWCFSNHDR-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.05
Rot. Bonds6

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

3-benzyl-5-methyl-2,4-dioxo-N-(2-phenylethyl)-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 41231269) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-benzyl-5-methyl-2,4-dioxo-N-(2-phenylethyl)-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-benzyl-5-methyl-2,4-dioxo-N-(2-phenylethyl)-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID41231269
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name3-benzyl-5-methyl-2,4-dioxo-N-(2-phenylethyl)-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCn1cc(C(=O)NCCc2ccccc2)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21
InChIInChI=1S/C23H22N4O3/c1-26-15-18(21(28)24-13-12-16-8-4-2-5-9-16)19-20(26)22(29)27(23(30)25-19)14-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,24,28)(H,25,30)
InChIKeyBKSVMRWCFSNHDR-UHFFFAOYSA-N
XLogP2.05
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-N-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231425
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-(5-chloro-2-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 27369243
3-benzyl-N-(2-methoxy-5-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 27369245
3-benzyl-5-methyl-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231385
3-benzyl-N-(2,5-dimethoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231363
8-fluoro-1-methyl-4-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
CID 43832085
ethyl 1-(3-benzyl-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonyl)piperidine-4-carboxylate
CID 41231447
3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230763
N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230447
N-(4-fluorophenyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568307
3-(dimethylamino)-1-methyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 54213581

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-2,4-dioxo-N-(2-phenylethyl)-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-benzyl-5-methyl-2,4-dioxo-N-(2-phenylethyl)-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 41231269) is 3-benzyl-5-methyl-2,4-dioxo-N-(2-phenylethyl)-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-benzyl-5-methyl-2,4-dioxo-N-(2-phenylethyl)-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-benzyl-5-methyl-2,4-dioxo-N-(2-phenylethyl)-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cn1cc(C(=O)NCCc2ccccc2)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21.
What is the InChIKey of 3-benzyl-5-methyl-2,4-dioxo-N-(2-phenylethyl)-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is BKSVMRWCFSNHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-26-15-18(21(28)24-13-12-16-8-4-2-5-9-16)19-20(26)22(29)27(23(30)25-19)14-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,24,28)(H,25,30).
What are the key properties of 3-benzyl-5-methyl-2,4-dioxo-N-(2-phenylethyl)-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
3-benzyl-5-methyl-2,4-dioxo-N-(2-phenylethyl)-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-2,4-dioxo-N-(2-phenylethyl)-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 41231269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).