2-benzylsulfanyl-4-(cyclohexylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one

C21H28N2OS — CID 135955975

IUPAC2-benzylsulfanyl-4-(cyclohexylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(CC2CCCCC2)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C21H28N2OS/c1-15(2)19-18(13-16-9-5-3-6-10-16)22-21(23-20(19)24)25-14-17-11-7-4-8-12-17/h4,7-8,11-12,15-16H,3,5-6,9-10,13-14H2,1-2H3,(H,22,23,24)
InChIKeyPCQWQRHENMMSLT-UHFFFAOYSA-N
MW356.54 g/mol
LogP5.31
Rot. Bonds6

About 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one

2-benzylsulfanyl-4-(cyclohexylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135955975) has the molecular formula C21H28N2OS and a molecular weight of 356.54 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(cyclohexylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135955975
Molecular FormulaC21H28N2OS
Molecular Weight356.54 g/mol
Exact Mass356.19
IUPAC Name2-benzylsulfanyl-4-(cyclohexylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(CC2CCCCC2)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C21H28N2OS/c1-15(2)19-18(13-16-9-5-3-6-10-16)22-21(23-20(19)24)25-14-17-11-7-4-8-12-17/h4,7-8,11-12,15-16H,3,5-6,9-10,13-14H2,1-2H3,(H,22,23,24)
InChIKeyPCQWQRHENMMSLT-UHFFFAOYSA-N
XLogP5.31
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one (CID 135955975) is 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1c(CC2CCCCC2)nc(SCc2ccccc2)[nH]c1=O.
What is the InChIKey of 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is PCQWQRHENMMSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2OS/c1-15(2)19-18(13-16-9-5-3-6-10-16)22-21(23-20(19)24)25-14-17-11-7-4-8-12-17/h4,7-8,11-12,15-16H,3,5-6,9-10,13-14H2,1-2H3,(H,22,23,24).
What are the key properties of 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one?
2-benzylsulfanyl-4-(cyclohexylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 356.54 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135955975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).