2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile

C16H10BrClN4S — CID 58882164

IUPAC2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile
SMILESCc1cc(C(C#N)c2nc(-c3ccc(Br)cc3)cs2)nc(Cl)n1
InChIInChI=1S/C16H10BrClN4S/c1-9-6-13(22-16(18)20-9)12(7-19)15-21-14(8-23-15)10-2-4-11(17)5-3-10/h2-6,8,12H,1H3
InChIKeyZQJBAUYMUHWQLB-UHFFFAOYSA-N
MW405.71 g/mol
LogP4.98
Rot. Bonds3

About 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile (PubChem CID 58882164) has the molecular formula C16H10BrClN4S and a molecular weight of 405.71 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile
PubChem CID58882164
Molecular FormulaC16H10BrClN4S
Molecular Weight405.71 g/mol
Exact Mass403.95
IUPAC Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile
SMILESCc1cc(C(C#N)c2nc(-c3ccc(Br)cc3)cs2)nc(Cl)n1
InChIInChI=1S/C16H10BrClN4S/c1-9-6-13(22-16(18)20-9)12(7-19)15-21-14(8-23-15)10-2-4-11(17)5-3-10/h2-6,8,12H,1H3
InChIKeyZQJBAUYMUHWQLB-UHFFFAOYSA-N
XLogP4.98
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.71
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-chloropyrimidin-4-yl)acetonitrile
CID 90927631
2-(2-chloro-5-methylpyrimidin-4-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile
CID 90994722
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hex-3-enenitrile
CID 142841743
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile
CID 177341578
(2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile
CID 92966959
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile
CID 32627234
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile
CID 71250683
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile
CID 116967451
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine
CID 61338979
4-(4-bromophenyl)-N-(4,6-dimethylpyrimidin-2-yl)-1,3-thiazol-2-amine
CID 1211245
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-ol
CID 116967248
4-[2-(1-hydroxyethyl)-1,3-thiazol-4-yl]benzonitrile
CID 63379357

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile?
The IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile (CID 58882164) is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile.
What is the SMILES notation for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile?
The canonical SMILES for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile is Cc1cc(C(C#N)c2nc(-c3ccc(Br)cc3)cs2)nc(Cl)n1.
What is the InChIKey of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile?
The InChIKey is ZQJBAUYMUHWQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClN4S/c1-9-6-13(22-16(18)20-9)12(7-19)15-21-14(8-23-15)10-2-4-11(17)5-3-10/h2-6,8,12H,1H3.
What are the key properties of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile?
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile has a molecular weight of 405.71 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile is sourced from PubChem (CID 58882164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).