4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C13H10Cl2N2O3S — CID 43169288

IUPAC4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCc2ccc(Cl)cc2Cl)c1C(=O)O
InChIInChI=1S/C13H10Cl2N2O3S/c1-6-10(12(18)19)11(17-13(20)16-6)21-5-7-2-3-8(14)4-9(7)15/h2-4H,5H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyGPJNHDWHQGIPKB-UHFFFAOYSA-N
MW345.21 g/mol
LogP3.38
Rot. Bonds4

About 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43169288) has the molecular formula C13H10Cl2N2O3S and a molecular weight of 345.21 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43169288
Molecular FormulaC13H10Cl2N2O3S
Molecular Weight345.21 g/mol
Exact Mass343.98
IUPAC Name4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCc2ccc(Cl)cc2Cl)c1C(=O)O
InChIInChI=1S/C13H10Cl2N2O3S/c1-6-10(12(18)19)11(17-13(20)16-6)21-5-7-2-3-8(14)4-9(7)15/h2-4H,5H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyGPJNHDWHQGIPKB-UHFFFAOYSA-N
XLogP3.38
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7585650
4-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 62888231
4-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
CID 114847699
4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 79764576
4-[(2,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-1H-quinazolin-2-one
CID 7185547
4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 80698478
4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 16777641
methyl 4-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 60517582
6-methyl-2-oxo-4-(pyrazol-1-ylmethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 107421567
4-amino-2-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-5-carboxylic acid
CID 116647394
ethyl 4-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7186044
6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43350689

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43169288) is 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCc2ccc(Cl)cc2Cl)c1C(=O)O.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is GPJNHDWHQGIPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3S/c1-6-10(12(18)19)11(17-13(20)16-6)21-5-7-2-3-8(14)4-9(7)15/h2-4H,5H2,1H3,(H,18,19)(H,16,17,20).
What are the key properties of 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 345.21 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43169288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).