2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide

C25H20FN3OS2 — CID 26835278

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccccc2)cc1
InChIInChI=1S/C25H20FN3OS2/c1-17-7-13-20(14-8-17)28-24(30)23-22(32-21-5-3-2-4-6-21)15-27-25(29-23)31-16-18-9-11-19(26)12-10-18/h2-15H,16H2,1H3,(H,28,30)
InChIKeyOZJQCMHAOPTDPB-UHFFFAOYSA-N
MW461.59 g/mol
LogP6.62
Rot. Bonds7

About 2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide

2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide (PubChem CID 26835278) has the molecular formula C25H20FN3OS2 and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide
PubChem CID26835278
Molecular FormulaC25H20FN3OS2
Molecular Weight461.59 g/mol
Exact Mass461.10
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccccc2)cc1
InChIInChI=1S/C25H20FN3OS2/c1-17-7-13-20(14-8-17)28-24(30)23-22(32-21-5-3-2-4-6-21)15-27-25(29-23)31-16-18-9-11-19(26)12-10-18/h2-15H,16H2,1H3,(H,28,30)
InChIKeyOZJQCMHAOPTDPB-UHFFFAOYSA-N
XLogP6.62
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 39866563
N-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 35578480
5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 39866151
2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 26821001
2-[(2-chlorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide
CID 35671731
5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 35671782
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 45155373
N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835258
2-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 26820996
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 45155370
N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide
CID 39835285
N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 35671833

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide (CID 26835278) is 2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide is Cc1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Sc2ccccc2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide?
The InChIKey is OZJQCMHAOPTDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3OS2/c1-17-7-13-20(14-8-17)28-24(30)23-22(32-21-5-3-2-4-6-21)15-27-25(29-23)31-16-18-9-11-19(26)12-10-18/h2-15H,16H2,1H3,(H,28,30).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide?
2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 26835278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).