3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile

C14H13N3O — CID 116901089

IUPAC3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile
SMILESCOc1ccc(-c2ccnc(CCC#N)n2)cc1
InChIInChI=1S/C14H13N3O/c1-18-12-6-4-11(5-7-12)13-8-10-16-14(17-13)3-2-9-15/h4-8,10H,2-3H2,1H3
InChIKeyBVSNJXVGJBBIHA-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.61
Rot. Bonds4

About 3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile

3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile (PubChem CID 116901089) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile
PubChem CID116901089
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile
SMILESCOc1ccc(-c2ccnc(CCC#N)n2)cc1
InChIInChI=1S/C14H13N3O/c1-18-12-6-4-11(5-7-12)13-8-10-16-14(17-13)3-2-9-15/h4-8,10H,2-3H2,1H3
InChIKeyBVSNJXVGJBBIHA-UHFFFAOYSA-N
XLogP2.61
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-bromophenyl)pyrimidin-2-yl]propanenitrile
CID 116901088
3-[4-(4-fluorophenyl)pyrimidin-2-yl]propanenitrile
CID 116901086
[4-(4-methoxyphenyl)pyrimidin-2-yl]methanethiol
CID 116900321
3-[4-(2,3-dihydro-1H-inden-5-yl)pyrimidin-2-yl]propanenitrile
CID 116901099
3-[4-(3-fluorophenyl)pyrimidin-2-yl]propanenitrile
CID 116901153
2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900942
3-(7-methoxyisoquinolin-1-yl)propanenitrile
CID 116995323
2-[4-(4-ethylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900943
1-[4-(4-ethoxyphenyl)pyrimidin-2-yl]-N-methylmethanamine
CID 116897472
2-methoxy-5-[2-[(5-methoxy-2-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
CID 146694832
[4-(4-ethoxyphenyl)pyrimidin-2-yl]methanethiol
CID 116900346
4-(4-methoxyphenyl)-2-(trifluoromethyl)pyrimidine
CID 116903673

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile?
The IUPAC name of 3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile (CID 116901089) is 3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile?
The canonical SMILES for 3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile is COc1ccc(-c2ccnc(CCC#N)n2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile?
The InChIKey is BVSNJXVGJBBIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-18-12-6-4-11(5-7-12)13-8-10-16-14(17-13)3-2-9-15/h4-8,10H,2-3H2,1H3.
What are the key properties of 3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile?
3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile has a molecular weight of 239.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile is sourced from PubChem (CID 116901089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).