3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanenitrile

C12H12N4 — CID 116895123

IUPAC3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanenitrile
SMILESCc1cc(-c2ccc[nH]2)nc(CCC#N)n1
InChIInChI=1S/C12H12N4/c1-9-8-11(10-4-3-7-14-10)16-12(15-9)5-2-6-13/h3-4,7-8,14H,2,5H2,1H3
InChIKeyMYHHDERQYDWFDI-UHFFFAOYSA-N
MW212.26 g/mol
LogP2.24
Rot. Bonds3

About 3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanenitrile

3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanenitrile (PubChem CID 116895123) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is 3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanenitrile
PubChem CID116895123
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanenitrile
SMILESCc1cc(-c2ccc[nH]2)nc(CCC#N)n1
InChIInChI=1S/C12H12N4/c1-9-8-11(10-4-3-7-14-10)16-12(15-9)5-2-6-13/h3-4,7-8,14H,2,5H2,1H3
InChIKeyMYHHDERQYDWFDI-UHFFFAOYSA-N
XLogP2.24
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid
CID 116894140
3-(4-methyl-6-propylpyrimidin-2-yl)propanenitrile
CID 116895090
3-[4-(2-methoxy-5-methylphenyl)-6-methylpyrimidin-2-yl]propanenitrile
CID 116895108
4-methyl-2-(piperidin-2-ylmethyl)-6-(1H-pyrrol-2-yl)pyrimidine
CID 116893520
3-[4-(1,3-benzoxazol-6-yl)-6-methylpyrimidin-2-yl]propanenitrile
CID 116895128
3-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]propanenitrile
CID 136988644
2-[[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]morpholine
CID 116895639
6-(1H-pyrrol-2-yl)pyridine-2-carbonitrile
CID 91900843
3-[4-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-2-yl]propanenitrile
CID 116895150
4-chloro-2-ethyl-6-(1H-pyrrol-2-yl)pyrimidine
CID 103341689
3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid
CID 116894215
4-methyl-2-piperidin-4-yl-6-(1H-pyrrol-2-yl)pyrimidine
CID 116893449

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanenitrile?
The IUPAC name of 3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanenitrile (CID 116895123) is 3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanenitrile.
What is the SMILES notation for 3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanenitrile?
The canonical SMILES for 3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanenitrile is Cc1cc(-c2ccc[nH]2)nc(CCC#N)n1.
What is the InChIKey of 3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanenitrile?
The InChIKey is MYHHDERQYDWFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4/c1-9-8-11(10-4-3-7-14-10)16-12(15-9)5-2-6-13/h3-4,7-8,14H,2,5H2,1H3.
What are the key properties of 3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanenitrile?
3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanenitrile has a molecular weight of 212.26 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanenitrile is sourced from PubChem (CID 116895123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).