5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide

C26H21ClFN3OS2 — CID 39866151

IUPAC5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C26H21ClFN3OS2/c1-16-3-12-22(17(2)13-16)30-25(32)24-23(34-21-10-6-19(27)7-11-21)14-29-26(31-24)33-15-18-4-8-20(28)9-5-18/h3-14H,15H2,1-2H3,(H,30,32)
InChIKeyWBQUPDBPHGHHOC-UHFFFAOYSA-N
MW510.06 g/mol
LogP7.58
Rot. Bonds7

About 5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide

5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide (PubChem CID 39866151) has the molecular formula C26H21ClFN3OS2 and a molecular weight of 510.06 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
PubChem CID39866151
Molecular FormulaC26H21ClFN3OS2
Molecular Weight510.06 g/mol
Exact Mass509.08
IUPAC Name5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C26H21ClFN3OS2/c1-16-3-12-22(17(2)13-16)30-25(32)24-23(34-21-10-6-19(27)7-11-21)14-29-26(31-24)33-15-18-4-8-20(28)9-5-18/h3-14H,15H2,1-2H3,(H,30,32)
InChIKeyWBQUPDBPHGHHOC-UHFFFAOYSA-N
XLogP7.58
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.06
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 45155373
2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835278
N-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 35578480
N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 39866563
5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide
CID 45155439
N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 35671833
N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835258
(7S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136774265
5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 35671782
2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 26821001
N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide
CID 39835285
2-[(2-chlorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide
CID 35671731

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide (CID 39866151) is 5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide is Cc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of 5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The InChIKey is WBQUPDBPHGHHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3OS2/c1-16-3-12-22(17(2)13-16)30-25(32)24-23(34-21-10-6-19(27)7-11-21)14-29-26(31-24)33-15-18-4-8-20(28)9-5-18/h3-14H,15H2,1-2H3,(H,30,32).
What are the key properties of 5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide?
5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide has a molecular weight of 510.06 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 39866151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).