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

C22H19ClN4O3 — CID 27369243

IUPAC3-benzyl-N-(5-chloro-2-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12
InChIInChI=1S/C22H19ClN4O3/c1-13-8-9-15(23)10-17(13)24-20(28)16-12-26(2)19-18(16)25-22(30)27(21(19)29)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,24,28)(H,25,30)
InChIKeyHPDYGJVKRDTGPF-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.29
Rot. Bonds4

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

3-benzyl-N-(5-chloro-2-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 27369243) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is 3-benzyl-N-(5-chloro-2-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(5-chloro-2-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID27369243
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name3-benzyl-N-(5-chloro-2-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12
InChIInChI=1S/C22H19ClN4O3/c1-13-8-9-15(23)10-17(13)24-20(28)16-12-26(2)19-18(16)25-22(30)27(21(19)29)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,24,28)(H,25,30)
InChIKeyHPDYGJVKRDTGPF-UHFFFAOYSA-N
XLogP3.29
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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-5-methyl-2,4-dioxo-N-(2-phenylethyl)-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231269
3-benzyl-N-(2,5-dimethoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231363
N-(2,5-dichlorophenyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230501
3-benzyl-N-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231425
N-(5-chloro-2-methylphenyl)-1-methylindole-3-carboxamide
CID 40716876
N-(5-chloro-2-methylphenyl)-7-methyl-2,4-dioxo-1-(2-phenylethyl)pyrido[2,3-d]pyrimidine-6-carboxamide
CID 66498667
3-benzyl-7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 41231476
N-(2-ethylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231026
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-(5-chloro-2-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-benzyl-N-(5-chloro-2-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 27369243) is 3-benzyl-N-(5-chloro-2-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-benzyl-N-(5-chloro-2-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-benzyl-N-(5-chloro-2-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1ccc(Cl)cc1NC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12.
What is the InChIKey of 3-benzyl-N-(5-chloro-2-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is HPDYGJVKRDTGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-13-8-9-15(23)10-17(13)24-20(28)16-12-26(2)19-18(16)25-22(30)27(21(19)29)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,24,28)(H,25,30).
What are the key properties of 3-benzyl-N-(5-chloro-2-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
3-benzyl-N-(5-chloro-2-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 422.87 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(5-chloro-2-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 27369243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).