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

C24H16Cl2FN3OS2 — CID 45155373

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccccc1F)c1nc(SCc2ccc(Cl)cc2)ncc1Sc1ccc(Cl)cc1
InChIInChI=1S/C24H16Cl2FN3OS2/c25-16-7-5-15(6-8-16)14-32-24-28-13-21(33-18-11-9-17(26)10-12-18)22(30-24)23(31)29-20-4-2-1-3-19(20)27/h1-13H,14H2,(H,29,31)
InChIKeyOWVQRHSZPBKGDQ-UHFFFAOYSA-N
MW516.45 g/mol
LogP7.62
Rot. Bonds7

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

2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide (PubChem CID 45155373) has the molecular formula C24H16Cl2FN3OS2 and a molecular weight of 516.45 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide
PubChem CID45155373
Molecular FormulaC24H16Cl2FN3OS2
Molecular Weight516.45 g/mol
Exact Mass515.01
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccccc1F)c1nc(SCc2ccc(Cl)cc2)ncc1Sc1ccc(Cl)cc1
InChIInChI=1S/C24H16Cl2FN3OS2/c25-16-7-5-15(6-8-16)14-32-24-28-13-21(33-18-11-9-17(26)10-12-18)22(30-24)23(31)29-20-4-2-1-3-19(20)27/h1-13H,14H2,(H,29,31)
InChIKeyOWVQRHSZPBKGDQ-UHFFFAOYSA-N
XLogP7.62
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.45
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 45155370
2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835278
N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 35671833
N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 39866563
5-bromo-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 35579565
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-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide
CID 45155439
N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835258
2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 26821001

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide (CID 45155373) is 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide is O=C(Nc1ccccc1F)c1nc(SCc2ccc(Cl)cc2)ncc1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide?
The InChIKey is OWVQRHSZPBKGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2FN3OS2/c25-16-7-5-15(6-8-16)14-32-24-28-13-21(33-18-11-9-17(26)10-12-18)22(30-24)23(31)29-20-4-2-1-3-19(20)27/h1-13H,14H2,(H,29,31).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide?
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide has a molecular weight of 516.45 g/mol, XLogP of 7.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 45155373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).