4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfonylpyrimidine-5-carbonitrile

C13H18N4O3S — CID 71237174

IUPAC4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfonylpyrimidine-5-carbonitrile
SMILESC[C@@H]1CC[C@@H](Nc2nc(S(C)(=O)=O)ncc2C#N)C[C@H]1O
InChIInChI=1S/C13H18N4O3S/c1-8-3-4-10(5-11(8)18)16-12-9(6-14)7-15-13(17-12)21(2,19)20/h7-8,10-11,18H,3-5H2,1-2H3,(H,15,16,17)/t8-,10-,11-/m1/s1
InChIKeyMAPVPNYOVQXCQD-FBIMIBRVSA-N
MW310.38 g/mol
LogP0.71
Rot. Bonds3

About 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfonylpyrimidine-5-carbonitrile

4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfonylpyrimidine-5-carbonitrile (PubChem CID 71237174) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfonylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfonylpyrimidine-5-carbonitrile
PubChem CID71237174
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfonylpyrimidine-5-carbonitrile
SMILESC[C@@H]1CC[C@@H](Nc2nc(S(C)(=O)=O)ncc2C#N)C[C@H]1O
InChIInChI=1S/C13H18N4O3S/c1-8-3-4-10(5-11(8)18)16-12-9(6-14)7-15-13(17-12)21(2,19)20/h7-8,10-11,18H,3-5H2,1-2H3,(H,15,16,17)/t8-,10-,11-/m1/s1
InChIKeyMAPVPNYOVQXCQD-FBIMIBRVSA-N
XLogP0.71
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfonylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfonylpyrimidine-5-carbonitrile (CID 71237174) is 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfonylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfonylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfonylpyrimidine-5-carbonitrile is C[C@@H]1CC[C@@H](Nc2nc(S(C)(=O)=O)ncc2C#N)C[C@H]1O.
What is the InChIKey of 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfonylpyrimidine-5-carbonitrile?
The InChIKey is MAPVPNYOVQXCQD-FBIMIBRVSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-8-3-4-10(5-11(8)18)16-12-9(6-14)7-15-13(17-12)21(2,19)20/h7-8,10-11,18H,3-5H2,1-2H3,(H,15,16,17)/t8-,10-,11-/m1/s1.
What are the key properties of 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfonylpyrimidine-5-carbonitrile?
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfonylpyrimidine-5-carbonitrile has a molecular weight of 310.38 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfonylpyrimidine-5-carbonitrile is sourced from PubChem (CID 71237174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).