2-(5-propan-2-ylthiophen-2-yl)pyrimidine-5-carbonitrile

C12H11N3S — CID 11183804

IUPAC2-(5-propan-2-ylthiophen-2-yl)pyrimidine-5-carbonitrile
SMILESCC(C)c1ccc(-c2ncc(C#N)cn2)s1
InChIInChI=1S/C12H11N3S/c1-8(2)10-3-4-11(16-10)12-14-6-9(5-13)7-15-12/h3-4,6-8H,1-2H3
InChIKeyPIALIKOVBQRTIJ-UHFFFAOYSA-N
MW229.31 g/mol
LogP3.20
Rot. Bonds2

About 2-(5-propan-2-ylthiophen-2-yl)pyrimidine-5-carbonitrile

2-(5-propan-2-ylthiophen-2-yl)pyrimidine-5-carbonitrile (PubChem CID 11183804) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-(5-propan-2-ylthiophen-2-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(5-propan-2-ylthiophen-2-yl)pyrimidine-5-carbonitrile
PubChem CID11183804
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name2-(5-propan-2-ylthiophen-2-yl)pyrimidine-5-carbonitrile
SMILESCC(C)c1ccc(-c2ncc(C#N)cn2)s1
InChIInChI=1S/C12H11N3S/c1-8(2)10-3-4-11(16-10)12-14-6-9(5-13)7-15-12/h3-4,6-8H,1-2H3
InChIKeyPIALIKOVBQRTIJ-UHFFFAOYSA-N
XLogP3.20
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-propan-2-ylthiophen-2-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-(5-propan-2-ylthiophen-2-yl)pyrimidine-5-carbonitrile (CID 11183804) is 2-(5-propan-2-ylthiophen-2-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(5-propan-2-ylthiophen-2-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(5-propan-2-ylthiophen-2-yl)pyrimidine-5-carbonitrile is CC(C)c1ccc(-c2ncc(C#N)cn2)s1.
What is the InChIKey of 2-(5-propan-2-ylthiophen-2-yl)pyrimidine-5-carbonitrile?
The InChIKey is PIALIKOVBQRTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c1-8(2)10-3-4-11(16-10)12-14-6-9(5-13)7-15-12/h3-4,6-8H,1-2H3.
What are the key properties of 2-(5-propan-2-ylthiophen-2-yl)pyrimidine-5-carbonitrile?
2-(5-propan-2-ylthiophen-2-yl)pyrimidine-5-carbonitrile has a molecular weight of 229.31 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-propan-2-ylthiophen-2-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 11183804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).