3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]-2-methylcyclohexan-1-ol

C13H21N3O2S — CID 138457357

IUPAC3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]-2-methylcyclohexan-1-ol
SMILESCSc1ncc(CO)c(NC2CCCC(O)C2C)n1
InChIInChI=1S/C13H21N3O2S/c1-8-10(4-3-5-11(8)18)15-12-9(7-17)6-14-13(16-12)19-2/h6,8,10-11,17-18H,3-5,7H2,1-2H3,(H,14,15,16)
InChIKeyAULGDKLHFFUYSZ-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.65
Rot. Bonds4

About 3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]-2-methylcyclohexan-1-ol

3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]-2-methylcyclohexan-1-ol (PubChem CID 138457357) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]-2-methylcyclohexan-1-ol.

Molecular Properties

Compound Name3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]-2-methylcyclohexan-1-ol
PubChem CID138457357
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]-2-methylcyclohexan-1-ol
SMILESCSc1ncc(CO)c(NC2CCCC(O)C2C)n1
InChIInChI=1S/C13H21N3O2S/c1-8-10(4-3-5-11(8)18)15-12-9(7-17)6-14-13(16-12)19-2/h6,8,10-11,17-18H,3-5,7H2,1-2H3,(H,14,15,16)
InChIKeyAULGDKLHFFUYSZ-UHFFFAOYSA-N
XLogP1.65
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]-2-methylcyclohexan-1-ol?
The IUPAC name of 3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]-2-methylcyclohexan-1-ol (CID 138457357) is 3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]-2-methylcyclohexan-1-ol.
What is the SMILES notation for 3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]-2-methylcyclohexan-1-ol?
The canonical SMILES for 3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]-2-methylcyclohexan-1-ol is CSc1ncc(CO)c(NC2CCCC(O)C2C)n1.
What is the InChIKey of 3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]-2-methylcyclohexan-1-ol?
The InChIKey is AULGDKLHFFUYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-8-10(4-3-5-11(8)18)15-12-9(7-17)6-14-13(16-12)19-2/h6,8,10-11,17-18H,3-5,7H2,1-2H3,(H,14,15,16).
What are the key properties of 3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]-2-methylcyclohexan-1-ol?
3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]-2-methylcyclohexan-1-ol has a molecular weight of 283.40 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]-2-methylcyclohexan-1-ol is sourced from PubChem (CID 138457357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).