5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide

C19H14Cl3N3OS — CID 19119370

IUPAC5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESCc1ccccc1CSc1ncc(Cl)c(C(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C19H14Cl3N3OS/c1-11-4-2-3-5-12(11)10-27-19-23-9-16(22)17(25-19)18(26)24-13-6-7-14(20)15(21)8-13/h2-9H,10H2,1H3,(H,24,26)
InChIKeyUKLMMWSZDOZVRH-UHFFFAOYSA-N
MW438.77 g/mol
LogP6.29
Rot. Bonds5

About 5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide

5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide (PubChem CID 19119370) has the molecular formula C19H14Cl3N3OS and a molecular weight of 438.77 g/mol. Its IUPAC name is 5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
PubChem CID19119370
Molecular FormulaC19H14Cl3N3OS
Molecular Weight438.77 g/mol
Exact Mass436.99
IUPAC Name5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESCc1ccccc1CSc1ncc(Cl)c(C(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C19H14Cl3N3OS/c1-11-4-2-3-5-12(11)10-27-19-23-9-16(22)17(25-19)18(26)24-13-6-7-14(20)15(21)8-13/h2-9H,10H2,1H3,(H,24,26)
InChIKeyUKLMMWSZDOZVRH-UHFFFAOYSA-N
XLogP6.29
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.77
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 17012734
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide
CID 19119482
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-4-carboxamide
CID 19119409
5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119440
5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide
CID 45132892
N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide
CID 39835285
5-chloro-N-[3-(4-chloroanilino)-3-oxopropyl]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 51065638
5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 36860018
ethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate
CID 19119510
2-[(2-chlorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide
CID 35671731
(4-chloro-3-methylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylate
CID 39867930
5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 60728722

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide (CID 19119370) is 5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide is Cc1ccccc1CSc1ncc(Cl)c(C(=O)Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The InChIKey is UKLMMWSZDOZVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3N3OS/c1-11-4-2-3-5-12(11)10-27-19-23-9-16(22)17(25-19)18(26)24-13-6-7-14(20)15(21)8-13/h2-9H,10H2,1H3,(H,24,26).
What are the key properties of 5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide has a molecular weight of 438.77 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 19119370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).