2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile

C16H22N4O — CID 129484751

IUPAC2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)n1
InChIInChI=1S/C16H22N4O/c1-11-9-12(10-17)19-16(18-11)20-8-4-6-14(20)13-5-2-3-7-15(13)21/h9,13-15,21H,2-8H2,1H3/t13-,14+,15+/m0/s1
InChIKeyJJMKIHVZANNWGK-RRFJBIMHSA-N
MW286.38 g/mol
LogP2.18
Rot. Bonds2

About 2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile

2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile (PubChem CID 129484751) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
PubChem CID129484751
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)n1
InChIInChI=1S/C16H22N4O/c1-11-9-12(10-17)19-16(18-11)20-8-4-6-14(20)13-5-2-3-7-15(13)21/h9,13-15,21H,2-8H2,1H3/t13-,14+,15+/m0/s1
InChIKeyJJMKIHVZANNWGK-RRFJBIMHSA-N
XLogP2.18
TPSA73.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1S,2R)-2-[(2R)-1-(4-methoxy-6-methylpyrimidin-2-yl)pyrrolidin-2-yl]cyclohexan-1-ol
CID 129491924
6-methyl-2-(2-pyrrolidin-2-ylpiperidin-1-yl)pyrimidine-4-carbonitrile
CID 107552498
5-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 129491902
2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 155946592
2-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 107552935
6-methyl-2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrimidine-4-carbonitrile
CID 107543315
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 125140665
2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 154860103
2-(3-acetylpiperidin-1-yl)-6-methylpyrimidine-4-carbonitrile
CID 107548775
2-[(2-hydroxycyclohexyl)amino]-6-methylpyrimidine-4-carbonitrile
CID 107552012
2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-6-methylpyrimidine-4-carbonitrile
CID 136542274
4-(4-cyano-6-methylpyrimidin-2-yl)-N-cyclohexylpiperazine-1-carboxamide
CID 110404200

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile (CID 129484751) is 2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile is Cc1cc(C#N)nc(N2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)n1.
What is the InChIKey of 2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The InChIKey is JJMKIHVZANNWGK-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11-9-12(10-17)19-16(18-11)20-8-4-6-14(20)13-5-2-3-7-15(13)21/h9,13-15,21H,2-8H2,1H3/t13-,14+,15+/m0/s1.
What are the key properties of 2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile?
2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile has a molecular weight of 286.38 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 129484751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).