2-[(1-methylcyclohexyl)amino]pyrimidine-4-carbonitrile

C12H16N4 — CID 107544209

IUPAC2-[(1-methylcyclohexyl)amino]pyrimidine-4-carbonitrile
SMILESCC1(Nc2nccc(C#N)n2)CCCCC1
InChIInChI=1S/C12H16N4/c1-12(6-3-2-4-7-12)16-11-14-8-5-10(9-13)15-11/h5,8H,2-4,6-7H2,1H3,(H,14,15,16)
InChIKeyXFHFQEWRWSVUCO-UHFFFAOYSA-N
MW216.29 g/mol
LogP2.48
Rot. Bonds2

About 2-[(1-methylcyclohexyl)amino]pyrimidine-4-carbonitrile

2-[(1-methylcyclohexyl)amino]pyrimidine-4-carbonitrile (PubChem CID 107544209) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 2-[(1-methylcyclohexyl)amino]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(1-methylcyclohexyl)amino]pyrimidine-4-carbonitrile
PubChem CID107544209
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name2-[(1-methylcyclohexyl)amino]pyrimidine-4-carbonitrile
SMILESCC1(Nc2nccc(C#N)n2)CCCCC1
InChIInChI=1S/C12H16N4/c1-12(6-3-2-4-7-12)16-11-14-8-5-10(9-13)15-11/h5,8H,2-4,6-7H2,1H3,(H,14,15,16)
InChIKeyXFHFQEWRWSVUCO-UHFFFAOYSA-N
XLogP2.48
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylcyclohexyl)amino]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[(1-methylcyclohexyl)amino]pyrimidine-4-carbonitrile (CID 107544209) is 2-[(1-methylcyclohexyl)amino]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(1-methylcyclohexyl)amino]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(1-methylcyclohexyl)amino]pyrimidine-4-carbonitrile is CC1(Nc2nccc(C#N)n2)CCCCC1.
What is the InChIKey of 2-[(1-methylcyclohexyl)amino]pyrimidine-4-carbonitrile?
The InChIKey is XFHFQEWRWSVUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-12(6-3-2-4-7-12)16-11-14-8-5-10(9-13)15-11/h5,8H,2-4,6-7H2,1H3,(H,14,15,16).
What are the key properties of 2-[(1-methylcyclohexyl)amino]pyrimidine-4-carbonitrile?
2-[(1-methylcyclohexyl)amino]pyrimidine-4-carbonitrile has a molecular weight of 216.29 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylcyclohexyl)amino]pyrimidine-4-carbonitrile is sourced from PubChem (CID 107544209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).