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

C13H14N4 — CID 116896534

IUPAC2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]butanenitrile
SMILESCCC(C#N)c1nc(C)cc(-c2cc[nH]c2)n1
InChIInChI=1S/C13H14N4/c1-3-10(7-14)13-16-9(2)6-12(17-13)11-4-5-15-8-11/h4-6,8,10,15H,3H2,1-2H3
InChIKeyJYARDCBYOCIKHU-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.80
Rot. Bonds3

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

2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]butanenitrile (PubChem CID 116896534) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]butanenitrile
PubChem CID116896534
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]butanenitrile
SMILESCCC(C#N)c1nc(C)cc(-c2cc[nH]c2)n1
InChIInChI=1S/C13H14N4/c1-3-10(7-14)13-16-9(2)6-12(17-13)11-4-5-15-8-11/h4-6,8,10,15H,3H2,1-2H3
InChIKeyJYARDCBYOCIKHU-UHFFFAOYSA-N
XLogP2.80
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]butan-1-amine
CID 116896599
2-[4-(3-fluorophenyl)-6-methylpyrimidin-2-yl]butanenitrile
CID 116896541
4-methyl-6-(1H-pyrrol-3-yl)-2-(trifluoromethyl)pyrimidine
CID 116896762
1-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]propan-2-amine
CID 116892762
2-(1H-pyrrol-3-yl)butanenitrile
CID 116834273
[1-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]cyclopropyl]methanol
CID 116896017
methyl 2-methyl-2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]propanoate
CID 116895272
2-(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)butan-1-ol
CID 116896390
1-(4-methyl-6-phenylpyrimidin-2-yl)propan-1-amine
CID 55204515
2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]butanenitrile
CID 116903333
2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)butanenitrile
CID 116989558
4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile
CID 116894881

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]butanenitrile?
The IUPAC name of 2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]butanenitrile (CID 116896534) is 2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]butanenitrile.
What is the SMILES notation for 2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]butanenitrile?
The canonical SMILES for 2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]butanenitrile is CCC(C#N)c1nc(C)cc(-c2cc[nH]c2)n1.
What is the InChIKey of 2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]butanenitrile?
The InChIKey is JYARDCBYOCIKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-3-10(7-14)13-16-9(2)6-12(17-13)11-4-5-15-8-11/h4-6,8,10,15H,3H2,1-2H3.
What are the key properties of 2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]butanenitrile?
2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]butanenitrile has a molecular weight of 226.28 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]butanenitrile is sourced from PubChem (CID 116896534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).