N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide

C26H22FN3OS2 — CID 39866563

IUPACN-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccccc2)cc1C
InChIInChI=1S/C26H22FN3OS2/c1-17-8-13-21(14-18(17)2)29-25(31)24-23(33-22-6-4-3-5-7-22)15-28-26(30-24)32-16-19-9-11-20(27)12-10-19/h3-15H,16H2,1-2H3,(H,29,31)
InChIKeyKJKNJDREJFDNQU-UHFFFAOYSA-N
MW475.61 g/mol
LogP6.93
Rot. Bonds7

About N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide

N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide (PubChem CID 39866563) has the molecular formula C26H22FN3OS2 and a molecular weight of 475.61 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
PubChem CID39866563
Molecular FormulaC26H22FN3OS2
Molecular Weight475.61 g/mol
Exact Mass475.12
IUPAC NameN-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccccc2)cc1C
InChIInChI=1S/C26H22FN3OS2/c1-17-8-13-21(14-18(17)2)29-25(31)24-23(33-22-6-4-3-5-7-22)15-28-26(30-24)32-16-19-9-11-20(27)12-10-19/h3-15H,16H2,1-2H3,(H,29,31)
InChIKeyKJKNJDREJFDNQU-UHFFFAOYSA-N
XLogP6.93
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 35671782
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 45155370
N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835258
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 45155373
2-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 26820996
N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide
CID 39835285
2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 26821001
2-benzylsulfanyl-5-bromo-N-naphthalen-2-ylpyrimidine-4-carboxamide
CID 17013117
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835317
N-(3-fluoro-4-methylphenyl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 20938741

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide (CID 39866563) is N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide is Cc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccccc2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide?
The InChIKey is KJKNJDREJFDNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3OS2/c1-17-8-13-21(14-18(17)2)29-25(31)24-23(33-22-6-4-3-5-7-22)15-28-26(30-24)32-16-19-9-11-20(27)12-10-19/h3-15H,16H2,1-2H3,(H,29,31).
What are the key properties of N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide?
N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide has a molecular weight of 475.61 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 39866563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).