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

C19H28N4O2S — CID 95182478

IUPAC2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-cyclohexylacetamide
SMILESCC[C@H](C)n1c(SCC(=O)NC2CCCCC2)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C19H28N4O2S/c1-4-13(3)23-18(25)17-15(10-12(2)20-17)22-19(23)26-11-16(24)21-14-8-6-5-7-9-14/h10,13-14,20H,4-9,11H2,1-3H3,(H,21,24)/t13-/m0/s1
InChIKeyCCZVMXLBSAVKQW-ZDUSSCGKSA-N
MW376.53 g/mol
LogP3.55
Rot. Bonds6

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

2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-cyclohexylacetamide (PubChem CID 95182478) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is 2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-cyclohexylacetamide
PubChem CID95182478
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-cyclohexylacetamide
SMILESCC[C@H](C)n1c(SCC(=O)NC2CCCCC2)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C19H28N4O2S/c1-4-13(3)23-18(25)17-15(10-12(2)20-17)22-19(23)26-11-16(24)21-14-8-6-5-7-9-14/h10,13-14,20H,4-9,11H2,1-3H3,(H,21,24)/t13-/m0/s1
InChIKeyCCZVMXLBSAVKQW-ZDUSSCGKSA-N
XLogP3.55
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-tert-butylacetamide
CID 95182652
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
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,N-diethylacetamide
CID 95182484
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
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
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
2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 50927092
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
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
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-[(3-methoxyphenyl)methyl]acetamide
CID 95182627

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-cyclohexylacetamide (CID 95182478) is 2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-cyclohexylacetamide is CC[C@H](C)n1c(SCC(=O)NC2CCCCC2)nc2cc(C)[nH]c2c1=O.
What is the InChIKey of 2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-cyclohexylacetamide?
The InChIKey is CCZVMXLBSAVKQW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-4-13(3)23-18(25)17-15(10-12(2)20-17)22-19(23)26-11-16(24)21-14-8-6-5-7-9-14/h10,13-14,20H,4-9,11H2,1-3H3,(H,21,24)/t13-/m0/s1.
What are the key properties of 2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-cyclohexylacetamide?
2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-cyclohexylacetamide has a molecular weight of 376.53 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 95182478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).