[3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol

C18H23N3O3S — CID 59588209

IUPAC[3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol
SMILESCS(=O)(=O)c1ccc(-c2ccnc(NC3CCCC(CO)C3)n2)cc1
InChIInChI=1S/C18H23N3O3S/c1-25(23,24)16-7-5-14(6-8-16)17-9-10-19-18(21-17)20-15-4-2-3-13(11-15)12-22/h5-10,13,15,22H,2-4,11-12H2,1H3,(H,19,20,21)
InChIKeyYQSSAFXJVYCGTJ-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.51
Rot. Bonds5

About [3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol

[3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol (PubChem CID 59588209) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is [3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol
PubChem CID59588209
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name[3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol
SMILESCS(=O)(=O)c1ccc(-c2ccnc(NC3CCCC(CO)C3)n2)cc1
InChIInChI=1S/C18H23N3O3S/c1-25(23,24)16-7-5-14(6-8-16)17-9-10-19-18(21-17)20-15-4-2-3-13(11-15)12-22/h5-10,13,15,22H,2-4,11-12H2,1H3,(H,19,20,21)
InChIKeyYQSSAFXJVYCGTJ-UHFFFAOYSA-N
XLogP2.51
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol?
The IUPAC name of [3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol (CID 59588209) is [3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol.
What is the SMILES notation for [3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol?
The canonical SMILES for [3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol is CS(=O)(=O)c1ccc(-c2ccnc(NC3CCCC(CO)C3)n2)cc1.
What is the InChIKey of [3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol?
The InChIKey is YQSSAFXJVYCGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-25(23,24)16-7-5-14(6-8-16)17-9-10-19-18(21-17)20-15-4-2-3-13(11-15)12-22/h5-10,13,15,22H,2-4,11-12H2,1H3,(H,19,20,21).
What are the key properties of [3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol?
[3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol has a molecular weight of 361.47 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol is sourced from PubChem (CID 59588209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).