6-(phenoxymethyl)pyrimidine-4-carbonitrile

C12H9N3O — CID 121206306

IUPAC6-(phenoxymethyl)pyrimidine-4-carbonitrile
SMILESN#Cc1cc(COc2ccccc2)ncn1
InChIInChI=1S/C12H9N3O/c13-7-10-6-11(15-9-14-10)8-16-12-4-2-1-3-5-12/h1-6,9H,8H2
InChIKeyUPEJXEKECPEKSM-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.93
Rot. Bonds3

About 6-(phenoxymethyl)pyrimidine-4-carbonitrile

6-(phenoxymethyl)pyrimidine-4-carbonitrile (PubChem CID 121206306) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 6-(phenoxymethyl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-(phenoxymethyl)pyrimidine-4-carbonitrile
PubChem CID121206306
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name6-(phenoxymethyl)pyrimidine-4-carbonitrile
SMILESN#Cc1cc(COc2ccccc2)ncn1
InChIInChI=1S/C12H9N3O/c13-7-10-6-11(15-9-14-10)8-16-12-4-2-1-3-5-12/h1-6,9H,8H2
InChIKeyUPEJXEKECPEKSM-UHFFFAOYSA-N
XLogP1.93
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(phenoxymethyl)pyrimidine-4-carbonitrile?
The IUPAC name of 6-(phenoxymethyl)pyrimidine-4-carbonitrile (CID 121206306) is 6-(phenoxymethyl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-(phenoxymethyl)pyrimidine-4-carbonitrile?
The canonical SMILES for 6-(phenoxymethyl)pyrimidine-4-carbonitrile is N#Cc1cc(COc2ccccc2)ncn1.
What is the InChIKey of 6-(phenoxymethyl)pyrimidine-4-carbonitrile?
The InChIKey is UPEJXEKECPEKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c13-7-10-6-11(15-9-14-10)8-16-12-4-2-1-3-5-12/h1-6,9H,8H2.
What are the key properties of 6-(phenoxymethyl)pyrimidine-4-carbonitrile?
6-(phenoxymethyl)pyrimidine-4-carbonitrile has a molecular weight of 211.22 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phenoxymethyl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 121206306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).