5-(4-pentylcyclohexyl)pyrimidine-2-carbonitrile

C16H23N3 — CID 19380481

IUPAC5-(4-pentylcyclohexyl)pyrimidine-2-carbonitrile
SMILESCCCCCC1CCC(c2cnc(C#N)nc2)CC1
InChIInChI=1S/C16H23N3/c1-2-3-4-5-13-6-8-14(9-7-13)15-11-18-16(10-17)19-12-15/h11-14H,2-9H2,1H3
InChIKeyAJSUECRGTNBCCY-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.20
Rot. Bonds5

About 5-(4-pentylcyclohexyl)pyrimidine-2-carbonitrile

5-(4-pentylcyclohexyl)pyrimidine-2-carbonitrile (PubChem CID 19380481) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 5-(4-pentylcyclohexyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-(4-pentylcyclohexyl)pyrimidine-2-carbonitrile
PubChem CID19380481
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name5-(4-pentylcyclohexyl)pyrimidine-2-carbonitrile
SMILESCCCCCC1CCC(c2cnc(C#N)nc2)CC1
InChIInChI=1S/C16H23N3/c1-2-3-4-5-13-6-8-14(9-7-13)15-11-18-16(10-17)19-12-15/h11-14H,2-9H2,1H3
InChIKeyAJSUECRGTNBCCY-UHFFFAOYSA-N
XLogP4.20
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-pentylcyclohexyl)pyrimidine-2-carbonitrile?
The IUPAC name of 5-(4-pentylcyclohexyl)pyrimidine-2-carbonitrile (CID 19380481) is 5-(4-pentylcyclohexyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-(4-pentylcyclohexyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 5-(4-pentylcyclohexyl)pyrimidine-2-carbonitrile is CCCCCC1CCC(c2cnc(C#N)nc2)CC1.
What is the InChIKey of 5-(4-pentylcyclohexyl)pyrimidine-2-carbonitrile?
The InChIKey is AJSUECRGTNBCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-2-3-4-5-13-6-8-14(9-7-13)15-11-18-16(10-17)19-12-15/h11-14H,2-9H2,1H3.
What are the key properties of 5-(4-pentylcyclohexyl)pyrimidine-2-carbonitrile?
5-(4-pentylcyclohexyl)pyrimidine-2-carbonitrile has a molecular weight of 257.38 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pentylcyclohexyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 19380481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).