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

C25H20FN3OS2 — CID 35578480

IUPACN-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
SMILESCc1ccc(CSc2ncc(Sc3ccccc3)c(C(=O)Nc3ccccc3F)n2)cc1
InChIInChI=1S/C25H20FN3OS2/c1-17-11-13-18(14-12-17)16-31-25-27-15-22(32-19-7-3-2-4-8-19)23(29-25)24(30)28-21-10-6-5-9-20(21)26/h2-15H,16H2,1H3,(H,28,30)
InChIKeyVYRSOAVVIRQZRQ-UHFFFAOYSA-N
MW461.59 g/mol
LogP6.62
Rot. Bonds7

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

N-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide (PubChem CID 35578480) has the molecular formula C25H20FN3OS2 and a molecular weight of 461.59 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
PubChem CID35578480
Molecular FormulaC25H20FN3OS2
Molecular Weight461.59 g/mol
Exact Mass461.10
IUPAC NameN-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
SMILESCc1ccc(CSc2ncc(Sc3ccccc3)c(C(=O)Nc3ccccc3F)n2)cc1
InChIInChI=1S/C25H20FN3OS2/c1-17-11-13-18(14-12-17)16-31-25-27-15-22(32-19-7-3-2-4-8-19)23(29-25)24(30)28-21-10-6-5-9-20(21)26/h2-15H,16H2,1H3,(H,28,30)
InChIKeyVYRSOAVVIRQZRQ-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

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
5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 39866151
N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 39866563
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-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835317
5-bromo-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 35579565
N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 35671833
N-(2-fluorophenyl)-4-(phenylsulfanylmethyl)benzamide
CID 2899761
5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide
CID 45155439
N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide
CID 39835285

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide (CID 35578480) is N-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide is Cc1ccc(CSc2ncc(Sc3ccccc3)c(C(=O)Nc3ccccc3F)n2)cc1.
What is the InChIKey of N-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide?
The InChIKey is VYRSOAVVIRQZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3OS2/c1-17-11-13-18(14-12-17)16-31-25-27-15-22(32-19-7-3-2-4-8-19)23(29-25)24(30)28-21-10-6-5-9-20(21)26/h2-15H,16H2,1H3,(H,28,30).
What are the key properties of N-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide?
N-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-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 N-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 35578480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).