6-[(3-methoxyphenyl)methyl]pyrimidine-4-carbonitrile

C13H11N3O — CID 121206299

IUPAC6-[(3-methoxyphenyl)methyl]pyrimidine-4-carbonitrile
SMILESCOc1cccc(Cc2cc(C#N)ncn2)c1
InChIInChI=1S/C13H11N3O/c1-17-13-4-2-3-10(6-13)5-11-7-12(8-14)16-9-15-11/h2-4,6-7,9H,5H2,1H3
InChIKeyHTDJEXVYKZQAQK-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.95
Rot. Bonds3

About 6-[(3-methoxyphenyl)methyl]pyrimidine-4-carbonitrile

6-[(3-methoxyphenyl)methyl]pyrimidine-4-carbonitrile (PubChem CID 121206299) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 6-[(3-methoxyphenyl)methyl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[(3-methoxyphenyl)methyl]pyrimidine-4-carbonitrile
PubChem CID121206299
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name6-[(3-methoxyphenyl)methyl]pyrimidine-4-carbonitrile
SMILESCOc1cccc(Cc2cc(C#N)ncn2)c1
InChIInChI=1S/C13H11N3O/c1-17-13-4-2-3-10(6-13)5-11-7-12(8-14)16-9-15-11/h2-4,6-7,9H,5H2,1H3
InChIKeyHTDJEXVYKZQAQK-UHFFFAOYSA-N
XLogP1.95
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(phenoxymethyl)pyrimidine-4-carbonitrile
CID 121206306
6-(3-methoxy-N-methylanilino)pyrimidine-4-carbonitrile
CID 115142866
2,5-bis[(3-methoxyphenyl)methyl]pyridine
CID 91067305
3-[(3-methoxyphenyl)methyl]pyridazine
CID 117106572
2-bromo-6-[(3-methoxyphenyl)methyl]pyridine
CID 54045863
3-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazole
CID 82076606
[6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]cyanamide
CID 115264649
4-chloro-5-[(3-methoxyphenyl)methyl]-6-methylpyrimidine
CID 87167555
3-[(4-methoxyphenyl)methyl]benzonitrile
CID 126697146
3-[(3-methoxyphenyl)methoxy]pyrazine-2-carbonitrile
CID 55104413
6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbonitrile
CID 115142987
ethane;1-(3-methoxyphenyl)-N-methylmethanamine
CID 142908093

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxyphenyl)methyl]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[(3-methoxyphenyl)methyl]pyrimidine-4-carbonitrile (CID 121206299) is 6-[(3-methoxyphenyl)methyl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[(3-methoxyphenyl)methyl]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[(3-methoxyphenyl)methyl]pyrimidine-4-carbonitrile is COc1cccc(Cc2cc(C#N)ncn2)c1.
What is the InChIKey of 6-[(3-methoxyphenyl)methyl]pyrimidine-4-carbonitrile?
The InChIKey is HTDJEXVYKZQAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c1-17-13-4-2-3-10(6-13)5-11-7-12(8-14)16-9-15-11/h2-4,6-7,9H,5H2,1H3.
What are the key properties of 6-[(3-methoxyphenyl)methyl]pyrimidine-4-carbonitrile?
6-[(3-methoxyphenyl)methyl]pyrimidine-4-carbonitrile has a molecular weight of 225.25 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxyphenyl)methyl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 121206299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).