4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;5-[(2,4-dichlorophenyl)methyl]-4-ethylsulfanyl-6-methylpyrimidine-2-carboxylic acid

C28H23Cl5N4O4S — CID 157460936

IUPAC4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;5-[(2,4-dichlorophenyl)methyl]-4-ethylsulfanyl-6-methylpyrimidine-2-carboxylic acid
SMILESCCSc1nc(C(=O)O)nc(C)c1Cc1ccc(Cl)cc1Cl.Cc1nc(C(=O)O)nc(Cl)c1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H14Cl2N2O2S.C13H9Cl3N2O2/c1-3-22-14-11(8(2)18-13(19-14)15(20)21)6-9-4-5-10(16)7-12(9)17;1-6-9(11(16)18-12(17-6)13(19)20)4-7-2-3-8(14)5-10(7)15/h4-5,7H,3,6H2,1-2H3,(H,20,21);2-3,5H,4H2,1H3,(H,19,20)
InChIKeyBTXKICOXEHYYJL-UHFFFAOYSA-N
MW688.85 g/mol
LogP8.53
Rot. Bonds8

About 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;5-[(2,4-dichlorophenyl)methyl]-4-ethylsulfanyl-6-methylpyrimidine-2-carboxylic acid

4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;5-[(2,4-dichlorophenyl)methyl]-4-ethylsulfanyl-6-methylpyrimidine-2-carboxylic acid (PubChem CID 157460936) has the molecular formula C28H23Cl5N4O4S and a molecular weight of 688.85 g/mol. Its IUPAC name is 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;5-[(2,4-dichlorophenyl)methyl]-4-ethylsulfanyl-6-methylpyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;5-[(2,4-dichlorophenyl)methyl]-4-ethylsulfanyl-6-methylpyrimidine-2-carboxylic acid
PubChem CID157460936
Molecular FormulaC28H23Cl5N4O4S
Molecular Weight688.85 g/mol
Exact Mass685.99
IUPAC Name4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;5-[(2,4-dichlorophenyl)methyl]-4-ethylsulfanyl-6-methylpyrimidine-2-carboxylic acid
SMILESCCSc1nc(C(=O)O)nc(C)c1Cc1ccc(Cl)cc1Cl.Cc1nc(C(=O)O)nc(Cl)c1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H14Cl2N2O2S.C13H9Cl3N2O2/c1-3-22-14-11(8(2)18-13(19-14)15(20)21)6-9-4-5-10(16)7-12(9)17;1-6-9(11(16)18-12(17-6)13(19)20)4-7-2-3-8(14)5-10(7)15/h4-5,7H,3,6H2,1-2H3,(H,20,21);2-3,5H,4H2,1H3,(H,19,20)
InChIKeyBTXKICOXEHYYJL-UHFFFAOYSA-N
XLogP8.53
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.85
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;5-[(2,4-dichlorophenyl)methyl]-4-ethylsulfanyl-6-methylpyrimidine-2-carboxylic acid with MolForge

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Related Compounds

4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-2-carboxamide
CID 142395203
4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-2-carboxamide;4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;5-[(2,4-dichlorophenyl)methyl]-N,6-dimethyl-2-(4H-triazol-5-yl)pyrimidin-4-amine;5-[(2,4-dichlorophenyl)methyl]-4-methyl-6-(methylamino)pyrimidine-2-carboxamide
CID 158695498
4-amino-2-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-5-carboxylic acid
CID 116647394
4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169288
6-chloro-4-methylquinazoline-2-carboxylic acid
CID 84788769
4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid
CID 116640812
5-[(2,4-dichlorophenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 3779331
1-[2-[(2,4-dichlorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]-N-methylmethanamine
CID 62744094
N-[2-acetamido-5-[3-(2,4-dichlorophenyl)propyl]-6-methylpyrimidin-4-yl]acetamide
CID 134125421
4-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
CID 114847699
1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 63346765
5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylic acid;[5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidin-2-yl]methanol
CID 157073818

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;5-[(2,4-dichlorophenyl)methyl]-4-ethylsulfanyl-6-methylpyrimidine-2-carboxylic acid?
The IUPAC name of 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;5-[(2,4-dichlorophenyl)methyl]-4-ethylsulfanyl-6-methylpyrimidine-2-carboxylic acid (CID 157460936) is 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;5-[(2,4-dichlorophenyl)methyl]-4-ethylsulfanyl-6-methylpyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;5-[(2,4-dichlorophenyl)methyl]-4-ethylsulfanyl-6-methylpyrimidine-2-carboxylic acid?
The canonical SMILES for 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;5-[(2,4-dichlorophenyl)methyl]-4-ethylsulfanyl-6-methylpyrimidine-2-carboxylic acid is CCSc1nc(C(=O)O)nc(C)c1Cc1ccc(Cl)cc1Cl.Cc1nc(C(=O)O)nc(Cl)c1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;5-[(2,4-dichlorophenyl)methyl]-4-ethylsulfanyl-6-methylpyrimidine-2-carboxylic acid?
The InChIKey is BTXKICOXEHYYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O2S.C13H9Cl3N2O2/c1-3-22-14-11(8(2)18-13(19-14)15(20)21)6-9-4-5-10(16)7-12(9)17;1-6-9(11(16)18-12(17-6)13(19)20)4-7-2-3-8(14)5-10(7)15/h4-5,7H,3,6H2,1-2H3,(H,20,21);2-3,5H,4H2,1H3,(H,19,20).
What are the key properties of 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;5-[(2,4-dichlorophenyl)methyl]-4-ethylsulfanyl-6-methylpyrimidine-2-carboxylic acid?
4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;5-[(2,4-dichlorophenyl)methyl]-4-ethylsulfanyl-6-methylpyrimidine-2-carboxylic acid has a molecular weight of 688.85 g/mol, XLogP of 8.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid;5-[(2,4-dichlorophenyl)methyl]-4-ethylsulfanyl-6-methylpyrimidine-2-carboxylic acid is sourced from PubChem (CID 157460936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).