2-(2-chloro-5-methylpyrimidin-4-yl)-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile

C12H11ClN4S — CID 91461717

IUPAC2-(2-chloro-5-methylpyrimidin-4-yl)-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile
SMILESCCc1csc(C(C#N)c2nc(Cl)ncc2C)n1
InChIInChI=1S/C12H11ClN4S/c1-3-8-6-18-11(16-8)9(4-14)10-7(2)5-15-12(13)17-10/h5-6,9H,3H2,1-2H3
InChIKeyXSWDEHGPFYEFHO-UHFFFAOYSA-N
MW278.77 g/mol
LogP3.11
Rot. Bonds3

About 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile

2-(2-chloro-5-methylpyrimidin-4-yl)-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile (PubChem CID 91461717) has the molecular formula C12H11ClN4S and a molecular weight of 278.77 g/mol. Its IUPAC name is 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-5-methylpyrimidin-4-yl)-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile
PubChem CID91461717
Molecular FormulaC12H11ClN4S
Molecular Weight278.77 g/mol
Exact Mass278.04
IUPAC Name2-(2-chloro-5-methylpyrimidin-4-yl)-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile
SMILESCCc1csc(C(C#N)c2nc(Cl)ncc2C)n1
InChIInChI=1S/C12H11ClN4S/c1-3-8-6-18-11(16-8)9(4-14)10-7(2)5-15-12(13)17-10/h5-6,9H,3H2,1-2H3
InChIKeyXSWDEHGPFYEFHO-UHFFFAOYSA-N
XLogP3.11
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.77
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile?
The IUPAC name of 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile (CID 91461717) is 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile?
The canonical SMILES for 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile is CCc1csc(C(C#N)c2nc(Cl)ncc2C)n1.
What is the InChIKey of 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile?
The InChIKey is XSWDEHGPFYEFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S/c1-3-8-6-18-11(16-8)9(4-14)10-7(2)5-15-12(13)17-10/h5-6,9H,3H2,1-2H3.
What are the key properties of 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile?
2-(2-chloro-5-methylpyrimidin-4-yl)-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile has a molecular weight of 278.77 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile is sourced from PubChem (CID 91461717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).