4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carbonitrile

C14H20N4OS — CID 118162130

IUPAC4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N[C@H]2CC[C@@H](O)C(C)(C)C2)n1
InChIInChI=1S/C14H20N4OS/c1-14(2)6-10(4-5-11(14)19)17-12-9(7-15)8-16-13(18-12)20-3/h8,10-11,19H,4-6H2,1-3H3,(H,16,17,18)/t10-,11+/m0/s1
InChIKeyXODXGGWCXRMFJP-WDEREUQCSA-N
MW292.41 g/mol
LogP2.42
Rot. Bonds3

About 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carbonitrile

4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 118162130) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID118162130
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N[C@H]2CC[C@@H](O)C(C)(C)C2)n1
InChIInChI=1S/C14H20N4OS/c1-14(2)6-10(4-5-11(14)19)17-12-9(7-15)8-16-13(18-12)20-3/h8,10-11,19H,4-6H2,1-3H3,(H,16,17,18)/t10-,11+/m0/s1
InChIKeyXODXGGWCXRMFJP-WDEREUQCSA-N
XLogP2.42
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carbonitrile (CID 118162130) is 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1ncc(C#N)c(N[C@H]2CC[C@@H](O)C(C)(C)C2)n1.
What is the InChIKey of 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is XODXGGWCXRMFJP-WDEREUQCSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-14(2)6-10(4-5-11(14)19)17-12-9(7-15)8-16-13(18-12)20-3/h8,10-11,19H,4-6H2,1-3H3,(H,16,17,18)/t10-,11+/m0/s1.
What are the key properties of 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carbonitrile?
4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 292.41 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 118162130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).