2-cyclohexylsulfanyl-4-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one

C16H19N3OS — CID 135511212

IUPAC2-cyclohexylsulfanyl-4-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2ccccn2)nc(SC2CCCCC2)[nH]1
InChIInChI=1S/C16H19N3OS/c20-15-11-13(10-12-6-4-5-9-17-12)18-16(19-15)21-14-7-2-1-3-8-14/h4-6,9,11,14H,1-3,7-8,10H2,(H,18,19,20)
InChIKeyKSACYIWKWDGHTI-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.18
Rot. Bonds4

About 2-cyclohexylsulfanyl-4-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one

2-cyclohexylsulfanyl-4-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 135511212) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-4-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-4-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one
PubChem CID135511212
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name2-cyclohexylsulfanyl-4-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2ccccn2)nc(SC2CCCCC2)[nH]1
InChIInChI=1S/C16H19N3OS/c20-15-11-13(10-12-6-4-5-9-17-12)18-16(19-15)21-14-7-2-1-3-8-14/h4-6,9,11,14H,1-3,7-8,10H2,(H,18,19,20)
InChIKeyKSACYIWKWDGHTI-UHFFFAOYSA-N
XLogP3.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-4-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclohexylsulfanyl-4-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one (CID 135511212) is 2-cyclohexylsulfanyl-4-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclohexylsulfanyl-4-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclohexylsulfanyl-4-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one is O=c1cc(Cc2ccccn2)nc(SC2CCCCC2)[nH]1.
What is the InChIKey of 2-cyclohexylsulfanyl-4-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is KSACYIWKWDGHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c20-15-11-13(10-12-6-4-5-9-17-12)18-16(19-15)21-14-7-2-1-3-8-14/h4-6,9,11,14H,1-3,7-8,10H2,(H,18,19,20).
What are the key properties of 2-cyclohexylsulfanyl-4-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one?
2-cyclohexylsulfanyl-4-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 301.41 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-4-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135511212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).