2-[(2-methylpyrimidin-4-yl)methylamino]cyclohexane-1-carbonitrile

C13H18N4 — CID 62741149

IUPAC2-[(2-methylpyrimidin-4-yl)methylamino]cyclohexane-1-carbonitrile
SMILESCc1nccc(CNC2CCCCC2C#N)n1
InChIInChI=1S/C13H18N4/c1-10-15-7-6-12(17-10)9-16-13-5-3-2-4-11(13)8-14/h6-7,11,13,16H,2-5,9H2,1H3
InChIKeyWFUYTCCTRNFOBX-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.96
Rot. Bonds3

About 2-[(2-methylpyrimidin-4-yl)methylamino]cyclohexane-1-carbonitrile

2-[(2-methylpyrimidin-4-yl)methylamino]cyclohexane-1-carbonitrile (PubChem CID 62741149) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[(2-methylpyrimidin-4-yl)methylamino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-[(2-methylpyrimidin-4-yl)methylamino]cyclohexane-1-carbonitrile
PubChem CID62741149
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name2-[(2-methylpyrimidin-4-yl)methylamino]cyclohexane-1-carbonitrile
SMILESCc1nccc(CNC2CCCCC2C#N)n1
InChIInChI=1S/C13H18N4/c1-10-15-7-6-12(17-10)9-16-13-5-3-2-4-11(13)8-14/h6-7,11,13,16H,2-5,9H2,1H3
InChIKeyWFUYTCCTRNFOBX-UHFFFAOYSA-N
XLogP1.96
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpyrimidin-4-yl)methylamino]cyclohexane-1-carbonitrile?
The IUPAC name of 2-[(2-methylpyrimidin-4-yl)methylamino]cyclohexane-1-carbonitrile (CID 62741149) is 2-[(2-methylpyrimidin-4-yl)methylamino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-[(2-methylpyrimidin-4-yl)methylamino]cyclohexane-1-carbonitrile?
The canonical SMILES for 2-[(2-methylpyrimidin-4-yl)methylamino]cyclohexane-1-carbonitrile is Cc1nccc(CNC2CCCCC2C#N)n1.
What is the InChIKey of 2-[(2-methylpyrimidin-4-yl)methylamino]cyclohexane-1-carbonitrile?
The InChIKey is WFUYTCCTRNFOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-10-15-7-6-12(17-10)9-16-13-5-3-2-4-11(13)8-14/h6-7,11,13,16H,2-5,9H2,1H3.
What are the key properties of 2-[(2-methylpyrimidin-4-yl)methylamino]cyclohexane-1-carbonitrile?
2-[(2-methylpyrimidin-4-yl)methylamino]cyclohexane-1-carbonitrile has a molecular weight of 230.31 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpyrimidin-4-yl)methylamino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 62741149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).