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

C20H32N2OS — CID 135955955

IUPAC4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(CC2CCCCC2)nc(SC2CCCCC2)[nH]c1=O
InChIInChI=1S/C20H32N2OS/c1-14(2)18-17(13-15-9-5-3-6-10-15)21-20(22-19(18)23)24-16-11-7-4-8-12-16/h14-16H,3-13H2,1-2H3,(H,21,22,23)
InChIKeySMCYUJMBYQKHAZ-UHFFFAOYSA-N
MW348.56 g/mol
LogP5.44
Rot. Bonds5

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

4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135955955) has the molecular formula C20H32N2OS and a molecular weight of 348.56 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135955955
Molecular FormulaC20H32N2OS
Molecular Weight348.56 g/mol
Exact Mass348.22
IUPAC Name4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(CC2CCCCC2)nc(SC2CCCCC2)[nH]c1=O
InChIInChI=1S/C20H32N2OS/c1-14(2)18-17(13-15-9-5-3-6-10-15)21-20(22-19(18)23)24-16-11-7-4-8-12-16/h14-16H,3-13H2,1-2H3,(H,21,22,23)
InChIKeySMCYUJMBYQKHAZ-UHFFFAOYSA-N
XLogP5.44
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.56
LogP ≤ 55.44
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-isopropyl-1H-pyrimidin-6-one
CID 135955956
4-(cyclohexylmethyl)-2-isobutylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 136192909
5-Isopentyl-2-(isopentylsulfanyl)-6-methyl-4-pyrimidinol
CID 135473130
5-isopentyl-6-methyl-2-(propylsulfanyl)-4(3H)-pyrimidinone
CID 135495974
2-(isopentylsulfanyl)-6-methyl-5-pentyl-4(3H)-pyrimidinone
CID 135514067
2-(Ethylthio)-5-isobutyl-6-methyl-4-pyrimidinol
CID 135921603
2-butan-2-ylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
CID 135955699
2-[[4-(cyclohexylmethyl)-5-ethyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde
CID 139475605
2-[[4-(cyclohexylmethyl)-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde
CID 139475896
4-(cyclohexylmethyl)-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 141193915
2-[(Cyclohexylmethyl)sulfanyl]-3,4,5,6,7,8-hexahydroquinazolin-4-one
CID 155799300

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (CID 135955955) is 4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1c(CC2CCCCC2)nc(SC2CCCCC2)[nH]c1=O.
What is the InChIKey of 4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is SMCYUJMBYQKHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2OS/c1-14(2)18-17(13-15-9-5-3-6-10-15)21-20(22-19(18)23)24-16-11-7-4-8-12-16/h14-16H,3-13H2,1-2H3,(H,21,22,23).
What are the key properties of 4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 348.56 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135955955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).