2-(5-methylpyrimidin-2-yl)-3-phenylbenzonitrile

C18H13N3 — CID 58954363

IUPAC2-(5-methylpyrimidin-2-yl)-3-phenylbenzonitrile
SMILESCc1cnc(-c2c(C#N)cccc2-c2ccccc2)nc1
InChIInChI=1S/C18H13N3/c1-13-11-20-18(21-12-13)17-15(10-19)8-5-9-16(17)14-6-3-2-4-7-14/h2-9,11-12H,1H3
InChIKeyOWSDWPPMEBPMPE-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.99
Rot. Bonds2

About 2-(5-methylpyrimidin-2-yl)-3-phenylbenzonitrile

2-(5-methylpyrimidin-2-yl)-3-phenylbenzonitrile (PubChem CID 58954363) has the molecular formula C18H13N3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-(5-methylpyrimidin-2-yl)-3-phenylbenzonitrile.

Molecular Properties

Compound Name2-(5-methylpyrimidin-2-yl)-3-phenylbenzonitrile
PubChem CID58954363
Molecular FormulaC18H13N3
Molecular Weight271.32 g/mol
Exact Mass271.11
IUPAC Name2-(5-methylpyrimidin-2-yl)-3-phenylbenzonitrile
SMILESCc1cnc(-c2c(C#N)cccc2-c2ccccc2)nc1
InChIInChI=1S/C18H13N3/c1-13-11-20-18(21-12-13)17-15(10-19)8-5-9-16(17)14-6-3-2-4-7-14/h2-9,11-12H,1H3
InChIKeyOWSDWPPMEBPMPE-UHFFFAOYSA-N
XLogP3.99
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylpyrimidin-2-yl)-3-phenylbenzonitrile?
The IUPAC name of 2-(5-methylpyrimidin-2-yl)-3-phenylbenzonitrile (CID 58954363) is 2-(5-methylpyrimidin-2-yl)-3-phenylbenzonitrile.
What is the SMILES notation for 2-(5-methylpyrimidin-2-yl)-3-phenylbenzonitrile?
The canonical SMILES for 2-(5-methylpyrimidin-2-yl)-3-phenylbenzonitrile is Cc1cnc(-c2c(C#N)cccc2-c2ccccc2)nc1.
What is the InChIKey of 2-(5-methylpyrimidin-2-yl)-3-phenylbenzonitrile?
The InChIKey is OWSDWPPMEBPMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3/c1-13-11-20-18(21-12-13)17-15(10-19)8-5-9-16(17)14-6-3-2-4-7-14/h2-9,11-12H,1H3.
What are the key properties of 2-(5-methylpyrimidin-2-yl)-3-phenylbenzonitrile?
2-(5-methylpyrimidin-2-yl)-3-phenylbenzonitrile has a molecular weight of 271.32 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylpyrimidin-2-yl)-3-phenylbenzonitrile is sourced from PubChem (CID 58954363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).