4-(3-cyanophenyl)-6-propylpyrimidine-2-carbonitrile

C15H12N4 — CID 46881452

IUPAC4-(3-cyanophenyl)-6-propylpyrimidine-2-carbonitrile
SMILESCCCc1cc(-c2cccc(C#N)c2)nc(C#N)n1
InChIInChI=1S/C15H12N4/c1-2-4-13-8-14(19-15(10-17)18-13)12-6-3-5-11(7-12)9-16/h3,5-8H,2,4H2,1H3
InChIKeyNLJPAHSZKMGUDW-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.84
Rot. Bonds3

About 4-(3-cyanophenyl)-6-propylpyrimidine-2-carbonitrile

4-(3-cyanophenyl)-6-propylpyrimidine-2-carbonitrile (PubChem CID 46881452) has the molecular formula C15H12N4 and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-(3-cyanophenyl)-6-propylpyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(3-cyanophenyl)-6-propylpyrimidine-2-carbonitrile
PubChem CID46881452
Molecular FormulaC15H12N4
Molecular Weight248.29 g/mol
Exact Mass248.11
IUPAC Name4-(3-cyanophenyl)-6-propylpyrimidine-2-carbonitrile
SMILESCCCc1cc(-c2cccc(C#N)c2)nc(C#N)n1
InChIInChI=1S/C15H12N4/c1-2-4-13-8-14(19-15(10-17)18-13)12-6-3-5-11(7-12)9-16/h3,5-8H,2,4H2,1H3
InChIKeyNLJPAHSZKMGUDW-UHFFFAOYSA-N
XLogP2.84
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanophenyl)-6-propylpyrimidine-2-carbonitrile?
The IUPAC name of 4-(3-cyanophenyl)-6-propylpyrimidine-2-carbonitrile (CID 46881452) is 4-(3-cyanophenyl)-6-propylpyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(3-cyanophenyl)-6-propylpyrimidine-2-carbonitrile?
The canonical SMILES for 4-(3-cyanophenyl)-6-propylpyrimidine-2-carbonitrile is CCCc1cc(-c2cccc(C#N)c2)nc(C#N)n1.
What is the InChIKey of 4-(3-cyanophenyl)-6-propylpyrimidine-2-carbonitrile?
The InChIKey is NLJPAHSZKMGUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4/c1-2-4-13-8-14(19-15(10-17)18-13)12-6-3-5-11(7-12)9-16/h3,5-8H,2,4H2,1H3.
What are the key properties of 4-(3-cyanophenyl)-6-propylpyrimidine-2-carbonitrile?
4-(3-cyanophenyl)-6-propylpyrimidine-2-carbonitrile has a molecular weight of 248.29 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanophenyl)-6-propylpyrimidine-2-carbonitrile is sourced from PubChem (CID 46881452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).