3-[4-(2-methoxy-5-methylphenyl)-6-methylpyrimidin-2-yl]propanenitrile

C16H17N3O — CID 116895108

IUPAC3-[4-(2-methoxy-5-methylphenyl)-6-methylpyrimidin-2-yl]propanenitrile
SMILESCOc1ccc(C)cc1-c1cc(C)nc(CCC#N)n1
InChIInChI=1S/C16H17N3O/c1-11-6-7-15(20-3)13(9-11)14-10-12(2)18-16(19-14)5-4-8-17/h6-7,9-10H,4-5H2,1-3H3
InChIKeyIKQRYFJVTPWXJP-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.23
Rot. Bonds4

About 3-[4-(2-methoxy-5-methylphenyl)-6-methylpyrimidin-2-yl]propanenitrile

3-[4-(2-methoxy-5-methylphenyl)-6-methylpyrimidin-2-yl]propanenitrile (PubChem CID 116895108) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[4-(2-methoxy-5-methylphenyl)-6-methylpyrimidin-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(2-methoxy-5-methylphenyl)-6-methylpyrimidin-2-yl]propanenitrile
PubChem CID116895108
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name3-[4-(2-methoxy-5-methylphenyl)-6-methylpyrimidin-2-yl]propanenitrile
SMILESCOc1ccc(C)cc1-c1cc(C)nc(CCC#N)n1
InChIInChI=1S/C16H17N3O/c1-11-6-7-15(20-3)13(9-11)14-10-12(2)18-16(19-14)5-4-8-17/h6-7,9-10H,4-5H2,1-3H3
InChIKeyIKQRYFJVTPWXJP-UHFFFAOYSA-N
XLogP3.23
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methoxy-5-methylphenyl)-2,6-dimethylpyrimidine
CID 116896903
4-(2-methoxy-5-methylphenyl)-6-methylpyrimidin-2-amine
CID 62482749
2-[4-(2,5-dimethoxyphenyl)-6-methylpyrimidin-2-yl]ethanamine
CID 95475597
3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanenitrile
CID 116895123
6-(2-methoxy-5-methylphenyl)-2-methylpyridine-3-carbonitrile
CID 82453336
3-(4-methyl-6-propylpyrimidin-2-yl)propanenitrile
CID 116895090
4-methoxy-6-(2-methoxy-5-methylphenyl)pyrimidin-2-amine
CID 114052966
3-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]propanenitrile
CID 116866801
3-[4-(1,3-benzoxazol-6-yl)-6-methylpyrimidin-2-yl]propanenitrile
CID 116895128
1-[4-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]propan-2-one
CID 116901561
[4-(4-methoxy-2,3-dimethylphenyl)-6-methylpyrimidin-2-yl]methanamine
CID 82300078
2-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride
CID 120558486

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxy-5-methylphenyl)-6-methylpyrimidin-2-yl]propanenitrile?
The IUPAC name of 3-[4-(2-methoxy-5-methylphenyl)-6-methylpyrimidin-2-yl]propanenitrile (CID 116895108) is 3-[4-(2-methoxy-5-methylphenyl)-6-methylpyrimidin-2-yl]propanenitrile.
What is the SMILES notation for 3-[4-(2-methoxy-5-methylphenyl)-6-methylpyrimidin-2-yl]propanenitrile?
The canonical SMILES for 3-[4-(2-methoxy-5-methylphenyl)-6-methylpyrimidin-2-yl]propanenitrile is COc1ccc(C)cc1-c1cc(C)nc(CCC#N)n1.
What is the InChIKey of 3-[4-(2-methoxy-5-methylphenyl)-6-methylpyrimidin-2-yl]propanenitrile?
The InChIKey is IKQRYFJVTPWXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-11-6-7-15(20-3)13(9-11)14-10-12(2)18-16(19-14)5-4-8-17/h6-7,9-10H,4-5H2,1-3H3.
What are the key properties of 3-[4-(2-methoxy-5-methylphenyl)-6-methylpyrimidin-2-yl]propanenitrile?
3-[4-(2-methoxy-5-methylphenyl)-6-methylpyrimidin-2-yl]propanenitrile has a molecular weight of 267.33 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxy-5-methylphenyl)-6-methylpyrimidin-2-yl]propanenitrile is sourced from PubChem (CID 116895108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).