2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide

C19H21ClN4O2S — CID 95182503

IUPAC2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESCC[C@@H](C)n1c(SCC(=O)Nc2ccccc2Cl)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C19H21ClN4O2S/c1-4-12(3)24-18(26)17-15(9-11(2)21-17)23-19(24)27-10-16(25)22-14-8-6-5-7-13(14)20/h5-9,12,21H,4,10H2,1-3H3,(H,22,25)/t12-/m1/s1
InChIKeyTUFCOYDIRFPRMF-GFCCVEGCSA-N
MW404.92 g/mol
LogP4.39
Rot. Bonds6

About 2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide

2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide (PubChem CID 95182503) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
PubChem CID95182503
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC Name2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESCC[C@@H](C)n1c(SCC(=O)Nc2ccccc2Cl)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C19H21ClN4O2S/c1-4-12(3)24-18(26)17-15(9-11(2)21-17)23-19(24)27-10-16(25)22-14-8-6-5-7-13(14)20/h5-9,12,21H,4,10H2,1-3H3,(H,22,25)/t12-/m1/s1
InChIKeyTUFCOYDIRFPRMF-GFCCVEGCSA-N
XLogP4.39
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-butan-2-yl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 50927655
N-(3-acetamidophenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95182670
N-(4-bromo-2-fluorophenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95182558
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 95182661
N-benzyl-2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95182475
2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-tert-butylacetamide
CID 95182652
N-(4-bromo-3-methylphenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95182680
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 95185306
3-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 110278251
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-butylacetamide
CID 95182486
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51363876
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 95182489

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide (CID 95182503) is 2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide is CC[C@@H](C)n1c(SCC(=O)Nc2ccccc2Cl)nc2cc(C)[nH]c2c1=O.
What is the InChIKey of 2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The InChIKey is TUFCOYDIRFPRMF-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c1-4-12(3)24-18(26)17-15(9-11(2)21-17)23-19(24)27-10-16(25)22-14-8-6-5-7-13(14)20/h5-9,12,21H,4,10H2,1-3H3,(H,22,25)/t12-/m1/s1.
What are the key properties of 2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide has a molecular weight of 404.92 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 95182503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).