2-(5-heptylpyrimidin-2-yl)benzonitrile

C18H21N3 — CID 21388844

IUPAC2-(5-heptylpyrimidin-2-yl)benzonitrile
SMILESCCCCCCCc1cnc(-c2ccccc2C#N)nc1
InChIInChI=1S/C18H21N3/c1-2-3-4-5-6-9-15-13-20-18(21-14-15)17-11-8-7-10-16(17)12-19/h7-8,10-11,13-14H,2-6,9H2,1H3
InChIKeyRDAJVJQPKSBHNV-UHFFFAOYSA-N
MW279.39 g/mol
LogP4.53
Rot. Bonds7

About 2-(5-heptylpyrimidin-2-yl)benzonitrile

2-(5-heptylpyrimidin-2-yl)benzonitrile (PubChem CID 21388844) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-(5-heptylpyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(5-heptylpyrimidin-2-yl)benzonitrile
PubChem CID21388844
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name2-(5-heptylpyrimidin-2-yl)benzonitrile
SMILESCCCCCCCc1cnc(-c2ccccc2C#N)nc1
InChIInChI=1S/C18H21N3/c1-2-3-4-5-6-9-15-13-20-18(21-14-15)17-11-8-7-10-16(17)12-19/h7-8,10-11,13-14H,2-6,9H2,1H3
InChIKeyRDAJVJQPKSBHNV-UHFFFAOYSA-N
XLogP4.53
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 54.53
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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Related Compounds

2-(5-ethylpyrimidin-2-yl)benzonitrile
CID 141346373
2-(2-hexoxyphenyl)-5-octylpyrimidine
CID 19840010
5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine
CID 139601653
1-[2-(5-decylpyrimidin-2-yl)phenyl]nonan-1-one
CID 19380754
5-pentadecyl-2-(4-phenylphenyl)pyrimidine
CID 140591488
5-hexyl-2-(4-phenylphenyl)pyrimidine
CID 21393178
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450

Frequently Asked Questions

What is the IUPAC name of 2-(5-heptylpyrimidin-2-yl)benzonitrile?
The IUPAC name of 2-(5-heptylpyrimidin-2-yl)benzonitrile (CID 21388844) is 2-(5-heptylpyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 2-(5-heptylpyrimidin-2-yl)benzonitrile?
The canonical SMILES for 2-(5-heptylpyrimidin-2-yl)benzonitrile is CCCCCCCc1cnc(-c2ccccc2C#N)nc1.
What is the InChIKey of 2-(5-heptylpyrimidin-2-yl)benzonitrile?
The InChIKey is RDAJVJQPKSBHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-2-3-4-5-6-9-15-13-20-18(21-14-15)17-11-8-7-10-16(17)12-19/h7-8,10-11,13-14H,2-6,9H2,1H3.
What are the key properties of 2-(5-heptylpyrimidin-2-yl)benzonitrile?
2-(5-heptylpyrimidin-2-yl)benzonitrile has a molecular weight of 279.39 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-heptylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 21388844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).