4-[5-(4-butylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile

C21H31N3 — CID 19380348

IUPAC4-[5-(4-butylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
SMILESCCCCC1CCC(c2cnc(C3CCC(C#N)CC3)nc2)CC1
InChIInChI=1S/C21H31N3/c1-2-3-4-16-5-9-18(10-6-16)20-14-23-21(24-15-20)19-11-7-17(13-22)8-12-19/h14-19H,2-12H2,1H3
InChIKeyBGVPMQWHSNFUAA-UHFFFAOYSA-N
MW325.50 g/mol
LogP5.74
Rot. Bonds5

About 4-[5-(4-butylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile

4-[5-(4-butylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile (PubChem CID 19380348) has the molecular formula C21H31N3 and a molecular weight of 325.50 g/mol. Its IUPAC name is 4-[5-(4-butylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[5-(4-butylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
PubChem CID19380348
Molecular FormulaC21H31N3
Molecular Weight325.50 g/mol
Exact Mass325.25
IUPAC Name4-[5-(4-butylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
SMILESCCCCC1CCC(c2cnc(C3CCC(C#N)CC3)nc2)CC1
InChIInChI=1S/C21H31N3/c1-2-3-4-16-5-9-18(10-6-16)20-14-23-21(24-15-20)19-11-7-17(13-22)8-12-19/h14-19H,2-12H2,1H3
InChIKeyBGVPMQWHSNFUAA-UHFFFAOYSA-N
XLogP5.74
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[5-(4-butylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-butylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[5-(4-butylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile (CID 19380348) is 4-[5-(4-butylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[5-(4-butylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[5-(4-butylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile is CCCCC1CCC(c2cnc(C3CCC(C#N)CC3)nc2)CC1.
What is the InChIKey of 4-[5-(4-butylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile?
The InChIKey is BGVPMQWHSNFUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3/c1-2-3-4-16-5-9-18(10-6-16)20-14-23-21(24-15-20)19-11-7-17(13-22)8-12-19/h14-19H,2-12H2,1H3.
What are the key properties of 4-[5-(4-butylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile?
4-[5-(4-butylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile has a molecular weight of 325.50 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-butylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 19380348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).