[(1R,3S)-3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol

C18H23N3O3S — CID 129387854

IUPAC[(1R,3S)-3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol
SMILESCS(=O)(=O)c1ccc(-c2ccnc(N[C@H]3CCC[C@@H](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)/t13-,15+/m1/s1
InChIKeyYQSSAFXJVYCGTJ-HIFRSBDPSA-N
MW361.47 g/mol
LogP2.51
Rot. Bonds5

About [(1R,3S)-3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol

[(1R,3S)-3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol (PubChem CID 129387854) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is [(1R,3S)-3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol
PubChem CID129387854
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name[(1R,3S)-3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol
SMILESCS(=O)(=O)c1ccc(-c2ccnc(N[C@H]3CCC[C@@H](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)/t13-,15+/m1/s1
InChIKeyYQSSAFXJVYCGTJ-HIFRSBDPSA-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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Related Compounds

[3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol
CID 59588209
3-[(4-phenylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide
CID 117073719
N-[4-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 71025276
N-(1-methylpiperidin-4-yl)-4-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-amine
CID 54586041
N-[3-(hydroxymethyl)cyclohexyl]methanesulfonamide
CID 130538237
4-ethoxy-N-(3-ethylcyclohexyl)pyrimidin-2-amine
CID 112637934
trans-(1S,3S)-3-N-[4-(3-methyl-2H-indazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
CID 171467394
3-N-[4-(3-methyl-2H-indazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
CID 171467405
3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
CID 59588181
4-(4-chlorophenyl)-N-piperidin-4-ylpyrimidin-2-amine
CID 54584009
N-(4-methylcyclohexyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine
CID 46238878
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide
CID 54580034

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol?
The IUPAC name of [(1R,3S)-3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol (CID 129387854) is [(1R,3S)-3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol.
What is the SMILES notation for [(1R,3S)-3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol?
The canonical SMILES for [(1R,3S)-3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol is CS(=O)(=O)c1ccc(-c2ccnc(N[C@H]3CCC[C@@H](CO)C3)n2)cc1.
What is the InChIKey of [(1R,3S)-3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol?
The InChIKey is YQSSAFXJVYCGTJ-HIFRSBDPSA-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)/t13-,15+/m1/s1.
What are the key properties of [(1R,3S)-3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol?
[(1R,3S)-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 [(1R,3S)-3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol is sourced from PubChem (CID 129387854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).