2-(2-chloro-5-methylpyrimidin-4-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile

C16H10Cl2N4S — CID 90994722

IUPAC2-(2-chloro-5-methylpyrimidin-4-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESCc1cnc(Cl)nc1C(C#N)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C16H10Cl2N4S/c1-9-7-20-16(18)22-14(9)12(6-19)15-21-13(8-23-15)10-2-4-11(17)5-3-10/h2-5,7-8,12H,1H3
InChIKeyUDTPUOLWRKYKMP-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.87
Rot. Bonds3

About 2-(2-chloro-5-methylpyrimidin-4-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile

2-(2-chloro-5-methylpyrimidin-4-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 90994722) has the molecular formula C16H10Cl2N4S and a molecular weight of 361.26 g/mol. Its IUPAC name is 2-(2-chloro-5-methylpyrimidin-4-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-5-methylpyrimidin-4-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID90994722
Molecular FormulaC16H10Cl2N4S
Molecular Weight361.26 g/mol
Exact Mass360.00
IUPAC Name2-(2-chloro-5-methylpyrimidin-4-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESCc1cnc(Cl)nc1C(C#N)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C16H10Cl2N4S/c1-9-7-20-16(18)22-14(9)12(6-19)15-21-13(8-23-15)10-2-4-11(17)5-3-10/h2-5,7-8,12H,1H3
InChIKeyUDTPUOLWRKYKMP-UHFFFAOYSA-N
XLogP4.87
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chloro-5-methylpyrimidin-4-yl)-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile
CID 91461717
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-chloropyrimidin-4-yl)acetonitrile
CID 90927631
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile
CID 177341578
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile
CID 71250683
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile
CID 58882164
2-[5-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
CID 90729546
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile
CID 116967451
4-(4-chlorophenyl)-1,3-thiazole-2-carbonitrile
CID 75465441
3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 23905834
2-(2-chloro-5-methylpyrimidin-4-yl)-2-(1-ethylbenzimidazol-2-yl)acetonitrile
CID 91456192
4-(4-chlorophenyl)-2-ethyl-1,3-thiazole
CID 2804464
ethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate
CID 86718617

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylpyrimidin-4-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-(2-chloro-5-methylpyrimidin-4-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile (CID 90994722) is 2-(2-chloro-5-methylpyrimidin-4-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-(2-chloro-5-methylpyrimidin-4-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-(2-chloro-5-methylpyrimidin-4-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile is Cc1cnc(Cl)nc1C(C#N)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 2-(2-chloro-5-methylpyrimidin-4-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is UDTPUOLWRKYKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N4S/c1-9-7-20-16(18)22-14(9)12(6-19)15-21-13(8-23-15)10-2-4-11(17)5-3-10/h2-5,7-8,12H,1H3.
What are the key properties of 2-(2-chloro-5-methylpyrimidin-4-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile?
2-(2-chloro-5-methylpyrimidin-4-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 361.26 g/mol, XLogP of 4.87, 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-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 90994722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).