1-pyrimidin-4-ylcyclohexane-1-carbonitrile

C11H13N3 — CID 130544093

IUPAC1-pyrimidin-4-ylcyclohexane-1-carbonitrile
SMILESN#CC1(c2ccncn2)CCCCC1
InChIInChI=1S/C11H13N3/c12-8-11(5-2-1-3-6-11)10-4-7-13-9-14-10/h4,7,9H,1-3,5-6H2
InChIKeyUQGRASYVWKETQO-UHFFFAOYSA-N
MW187.25 g/mol
LogP2.20
Rot. Bonds1

About 1-pyrimidin-4-ylcyclohexane-1-carbonitrile

1-pyrimidin-4-ylcyclohexane-1-carbonitrile (PubChem CID 130544093) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 1-pyrimidin-4-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-pyrimidin-4-ylcyclohexane-1-carbonitrile
PubChem CID130544093
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name1-pyrimidin-4-ylcyclohexane-1-carbonitrile
SMILESN#CC1(c2ccncn2)CCCCC1
InChIInChI=1S/C11H13N3/c12-8-11(5-2-1-3-6-11)10-4-7-13-9-14-10/h4,7,9H,1-3,5-6H2
InChIKeyUQGRASYVWKETQO-UHFFFAOYSA-N
XLogP2.20
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-4-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-pyrimidin-4-ylcyclohexane-1-carbonitrile (CID 130544093) is 1-pyrimidin-4-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-pyrimidin-4-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-pyrimidin-4-ylcyclohexane-1-carbonitrile is N#CC1(c2ccncn2)CCCCC1.
What is the InChIKey of 1-pyrimidin-4-ylcyclohexane-1-carbonitrile?
The InChIKey is UQGRASYVWKETQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c12-8-11(5-2-1-3-6-11)10-4-7-13-9-14-10/h4,7,9H,1-3,5-6H2.
What are the key properties of 1-pyrimidin-4-ylcyclohexane-1-carbonitrile?
1-pyrimidin-4-ylcyclohexane-1-carbonitrile has a molecular weight of 187.25 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-4-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 130544093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).