[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclohexyl]methanol

C16H27N3OS — CID 79638793

IUPAC[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclohexyl]methanol
SMILESCc1cc(C)nc(SC2CCCC(CO)(NC(C)C)C2)n1
InChIInChI=1S/C16H27N3OS/c1-11(2)19-16(10-20)7-5-6-14(9-16)21-15-17-12(3)8-13(4)18-15/h8,11,14,19-20H,5-7,9-10H2,1-4H3
InChIKeyPFSYWBSEEPBAEL-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.86
Rot. Bonds5

About [3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclohexyl]methanol

[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclohexyl]methanol (PubChem CID 79638793) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is [3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclohexyl]methanol.

Molecular Properties

Compound Name[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclohexyl]methanol
PubChem CID79638793
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclohexyl]methanol
SMILESCc1cc(C)nc(SC2CCCC(CO)(NC(C)C)C2)n1
InChIInChI=1S/C16H27N3OS/c1-11(2)19-16(10-20)7-5-6-14(9-16)21-15-17-12(3)8-13(4)18-15/h8,11,14,19-20H,5-7,9-10H2,1-4H3
InChIKeyPFSYWBSEEPBAEL-UHFFFAOYSA-N
XLogP2.86
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclohexyl]methanol?
The IUPAC name of [3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclohexyl]methanol (CID 79638793) is [3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclohexyl]methanol.
What is the SMILES notation for [3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclohexyl]methanol?
The canonical SMILES for [3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclohexyl]methanol is Cc1cc(C)nc(SC2CCCC(CO)(NC(C)C)C2)n1.
What is the InChIKey of [3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclohexyl]methanol?
The InChIKey is PFSYWBSEEPBAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-11(2)19-16(10-20)7-5-6-14(9-16)21-15-17-12(3)8-13(4)18-15/h8,11,14,19-20H,5-7,9-10H2,1-4H3.
What are the key properties of [3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclohexyl]methanol?
[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclohexyl]methanol has a molecular weight of 309.48 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclohexyl]methanol is sourced from PubChem (CID 79638793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).