2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide

C21H27N3O2S — CID 135439347

IUPAC2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide
SMILESCc1nc(SCC(=O)N(C)C2CCCCC2)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C21H27N3O2S/c1-15-18(13-16-9-5-3-6-10-16)20(26)23-21(22-15)27-14-19(25)24(2)17-11-7-4-8-12-17/h3,5-6,9-10,17H,4,7-8,11-14H2,1-2H3,(H,22,23,26)
InChIKeyRTEBYBDAFYAHFQ-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.55
Rot. Bonds6

About 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide

2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide (PubChem CID 135439347) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide
PubChem CID135439347
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide
SMILESCc1nc(SCC(=O)N(C)C2CCCCC2)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C21H27N3O2S/c1-15-18(13-16-9-5-3-6-10-16)20(26)23-21(22-15)27-14-19(25)24(2)17-11-7-4-8-12-17/h3,5-6,9-10,17H,4,7-8,11-14H2,1-2H3,(H,22,23,26)
InChIKeyRTEBYBDAFYAHFQ-UHFFFAOYSA-N
XLogP3.55
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide with MolForge

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Related Compounds

6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
6-Benzyl-5-methyl-2-(3-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224
4-(cyclohexylmethyl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955978
6-Benzyl-5-methyl-2-(benzylthio)pyrimidin-4(3H)-one
CID 136086741
6-Benzyl-5-methyl-2-(1-phenylethylthio)pyrimidin-4(3H)-one
CID 136086748
6-Benzyl-2-(cyclohexylsulfanyl)-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402818
4-(cyclohexylmethyl)-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955953
2-benzylsulfanyl-4-(cyclohexylmethyl)-5-isopropyl-1H-pyrimidin-6-one
CID 135955975
5-benzyl-6-hydroxy-2-{[2-(4-morpholinyl)-2-oxoethyl]thio}-4(3H)-pyrimidinone
CID 1073970
N,N-diethyl-2-[(4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135405931
4-benzyl-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135869732

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide?
The IUPAC name of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide (CID 135439347) is 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide?
The canonical SMILES for 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide is Cc1nc(SCC(=O)N(C)C2CCCCC2)[nH]c(=O)c1Cc1ccccc1.
What is the InChIKey of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide?
The InChIKey is RTEBYBDAFYAHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-15-18(13-16-9-5-3-6-10-16)20(26)23-21(22-15)27-14-19(25)24(2)17-11-7-4-8-12-17/h3,5-6,9-10,17H,4,7-8,11-14H2,1-2H3,(H,22,23,26).
What are the key properties of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide?
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide has a molecular weight of 385.53 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide is sourced from PubChem (CID 135439347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).