2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile

C16H11Cl2N5S — CID 137442128

IUPAC2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile
SMILESCSc1nccc(-n2c(CC#N)cnc2-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H11Cl2N5S/c1-24-16-20-7-5-14(22-16)23-11(4-6-19)9-21-15(23)10-2-3-12(17)13(18)8-10/h2-3,5,7-9H,4H2,1H3
InChIKeyCXOSWUQQVXDGGR-UHFFFAOYSA-N
MW376.27 g/mol
LogP4.42
Rot. Bonds4

About 2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile

2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile (PubChem CID 137442128) has the molecular formula C16H11Cl2N5S and a molecular weight of 376.27 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile
PubChem CID137442128
Molecular FormulaC16H11Cl2N5S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile
SMILESCSc1nccc(-n2c(CC#N)cnc2-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H11Cl2N5S/c1-24-16-20-7-5-14(22-16)23-11(4-6-19)9-21-15(23)10-2-3-12(17)13(18)8-10/h2-3,5,7-9H,4H2,1H3
InChIKeyCXOSWUQQVXDGGR-UHFFFAOYSA-N
XLogP4.42
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-{2-[(4-Chlorobenzyl)thio]pyrimidin-4-yl}-2-methylimidazo[1,2-a]pyridine
CID 2745488
2-[5-(3,4-Dichloro-phenyl)-1H-imidazol-2-yl]-pyrazine
CID 44345737
5-[(3,4-Dichlorophenyl)methyl]-2-phenyl-5h-imidazo[4,5-c]pyridine
CID 44418335
Example 5
CID 135389309
Example 11
CID 137452985
4-(4-Chlorophenyl)-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 4084266
1-{4-[(3,4-Dichloro-benzyl)-pyridin-2-yl-amino]-butyl}-3-(3-imidazol-1-yl-propyl)-thiourea
CID 10553122
2-(4-Chlorophenyl)imidazo(1,2-a)pyridine-3-acetonitrile
CID 87282
2,4-dichloro-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyrimidine
CID 165415086
2-(3,4-Dichlorophenyl)imidazo[1,2-a]pyrimidine
CID 706510
4-(3,4-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 4202261
1-[3-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea
CID 44820546

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile (CID 137442128) is 2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile is CSc1nccc(-n2c(CC#N)cnc2-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile?
The InChIKey is CXOSWUQQVXDGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N5S/c1-24-16-20-7-5-14(22-16)23-11(4-6-19)9-21-15(23)10-2-3-12(17)13(18)8-10/h2-3,5,7-9H,4H2,1H3.
What are the key properties of 2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile?
2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile has a molecular weight of 376.27 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile is sourced from PubChem (CID 137442128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).