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

C18H30N2OS — CID 135955956

IUPAC4-(cyclohexylmethyl)-2-(2-methylpropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)CSc1nc(CC2CCCCC2)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C18H30N2OS/c1-12(2)11-22-18-19-15(10-14-8-6-5-7-9-14)16(13(3)4)17(21)20-18/h12-14H,5-11H2,1-4H3,(H,19,20,21)
InChIKeyBCXHXWCNFIFXEJ-UHFFFAOYSA-N
MW322.52 g/mol
LogP4.76
Rot. Bonds6

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

4-(cyclohexylmethyl)-2-(2-methylpropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135955956) has the molecular formula C18H30N2OS and a molecular weight of 322.52 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-(2-methylpropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2-(2-methylpropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135955956
Molecular FormulaC18H30N2OS
Molecular Weight322.52 g/mol
Exact Mass322.21
IUPAC Name4-(cyclohexylmethyl)-2-(2-methylpropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)CSc1nc(CC2CCCCC2)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C18H30N2OS/c1-12(2)11-22-18-19-15(10-14-8-6-5-7-9-14)16(13(3)4)17(21)20-18/h12-14H,5-11H2,1-4H3,(H,19,20,21)
InChIKeyBCXHXWCNFIFXEJ-UHFFFAOYSA-N
XLogP4.76
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyclohexylmethyl)-5-ethyl-2-isobutylsulfanyl-1H-pyrimidin-6-one
CID 135955695
4-(cyclohexylmethyl)-2-isobutylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 136192909
2-[[6-methyl-5-(3-methylbutyl)-4-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135491344
2-Propylthio-3,5,6,7,8-pentahydroquinazolin-4-one
CID 135594968
2-(Isobutylthio)-6-methyl-5-propyl-4-pyrimidinol
CID 135439094
7,7-difluoro-2-(2-propylpentylsulfanyl)-5,6-dihydro-3H-cyclopenta[d]pyrimidin-4-one
CID 178685496
2-(Butylsulfanyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
CID 135617884
6-Cyclohexylmethyl-2-cyclohexylsulfanyl-5-isopropylpyrimidin-4(3H)-one
CID 135955955
6-methyl-5-pentyl-2-propylsulfanyl-1H-pyrimidin-4-one
CID 135424147
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
CID 135427570
5-Butyl-6-methyl-2-(propylsulfanyl)pyrimidin-4-ol
CID 135435466
6-Methyl-2-[(3-methylbutyl)sulfanyl]-5-(2-methylprop-2-en-1-yl)pyrimidin-4-ol
CID 135448003

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2-(2-methylpropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylmethyl)-2-(2-methylpropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one (CID 135955956) is 4-(cyclohexylmethyl)-2-(2-methylpropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-2-(2-methylpropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylmethyl)-2-(2-methylpropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)CSc1nc(CC2CCCCC2)c(C(C)C)c(=O)[nH]1.
What is the InChIKey of 4-(cyclohexylmethyl)-2-(2-methylpropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is BCXHXWCNFIFXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2OS/c1-12(2)11-22-18-19-15(10-14-8-6-5-7-9-14)16(13(3)4)17(21)20-18/h12-14H,5-11H2,1-4H3,(H,19,20,21).
What are the key properties of 4-(cyclohexylmethyl)-2-(2-methylpropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one?
4-(cyclohexylmethyl)-2-(2-methylpropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 322.52 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-2-(2-methylpropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135955956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).