2-(2,4-dichlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C12H7Cl2N3OS — CID 851010

IUPAC2-(2,4-dichlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(Cl)cc2Cl)[nH]c(=O)c1C#N
InChIInChI=1S/C12H7Cl2N3OS/c1-19-12-8(5-15)11(18)16-10(17-12)7-3-2-6(13)4-9(7)14/h2-4H,1H3,(H,16,17,18)
InChIKeyZJDRRKOBOKEDDO-UHFFFAOYSA-N
MW312.18 g/mol
LogP3.34
Rot. Bonds2

About 2-(2,4-dichlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

2-(2,4-dichlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 851010) has the molecular formula C12H7Cl2N3OS and a molecular weight of 312.18 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID851010
Molecular FormulaC12H7Cl2N3OS
Molecular Weight312.18 g/mol
Exact Mass310.97
IUPAC Name2-(2,4-dichlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(Cl)cc2Cl)[nH]c(=O)c1C#N
InChIInChI=1S/C12H7Cl2N3OS/c1-19-12-8(5-15)11(18)16-10(17-12)7-3-2-6(13)4-9(7)14/h2-4H,1H3,(H,16,17,18)
InChIKeyZJDRRKOBOKEDDO-UHFFFAOYSA-N
XLogP3.34
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(2,4-dichlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 851010) is 2-(2,4-dichlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(2,4-dichlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(Cl)cc2Cl)[nH]c(=O)c1C#N.
What is the InChIKey of 2-(2,4-dichlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is ZJDRRKOBOKEDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N3OS/c1-19-12-8(5-15)11(18)16-10(17-12)7-3-2-6(13)4-9(7)14/h2-4H,1H3,(H,16,17,18).
What are the key properties of 2-(2,4-dichlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(2,4-dichlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 312.18 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 851010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).