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

C22H19ClN4O3 — CID 18568411

IUPAC3-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc(NC(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)cc1Cl
InChIInChI=1S/C22H19ClN4O3/c1-13-8-9-15(10-17(13)23)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)
InChIKeyYBZCWFMFTUGIIF-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.29
Rot. Bonds4

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

3-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 18568411) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is 3-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID18568411
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name3-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc(NC(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)cc1Cl
InChIInChI=1S/C22H19ClN4O3/c1-13-8-9-15(10-17(13)23)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)
InChIKeyYBZCWFMFTUGIIF-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-N-(5-chloro-2-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 27369243
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-methoxy-5-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 27369245
3-benzyl-N-(2,5-dimethoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231363
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)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5091458
N-(4-fluorophenyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568307
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027478
N-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)methyl]-3-oxoquinoxaline-2-carboxamide
CID 46365084
3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498199
1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-chloro-4-methylphenyl)urea
CID 46389874
N-(3-chloro-4-methylphenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
CID 92648629

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 18568411) is 3-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1ccc(NC(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)cc1Cl.
What is the InChIKey of 3-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is YBZCWFMFTUGIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-13-8-9-15(10-17(13)23)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-(3-chloro-4-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
3-benzyl-N-(3-chloro-4-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-(3-chloro-4-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 18568411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).