2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide

C25H19Cl2N3O2S2 — CID 45155370

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(NC(=O)c2nc(SCc3ccc(Cl)cc3)ncc2Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C25H19Cl2N3O2S2/c1-32-20-4-2-3-19(13-20)29-24(31)23-22(34-21-11-9-18(27)10-12-21)14-28-25(30-23)33-15-16-5-7-17(26)8-6-16/h2-14H,15H2,1H3,(H,29,31)
InChIKeyWDUYSJHXWDTHIV-UHFFFAOYSA-N
MW528.49 g/mol
LogP7.49
Rot. Bonds8

About 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide

2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 45155370) has the molecular formula C25H19Cl2N3O2S2 and a molecular weight of 528.49 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID45155370
Molecular FormulaC25H19Cl2N3O2S2
Molecular Weight528.49 g/mol
Exact Mass527.03
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(NC(=O)c2nc(SCc3ccc(Cl)cc3)ncc2Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C25H19Cl2N3O2S2/c1-32-20-4-2-3-19(13-20)29-24(31)23-22(34-21-11-9-18(27)10-12-21)14-28-25(30-23)33-15-16-5-7-17(26)8-6-16/h2-14H,15H2,1H3,(H,29,31)
InChIKeyWDUYSJHXWDTHIV-UHFFFAOYSA-N
XLogP7.49
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.49
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 39866151
2-[(2-chlorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide
CID 35671731
N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 39866563
N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 35671833
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-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methoxyphenyl)acetamide
CID 16899982
N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide
CID 39835285
N-(3-methoxyphenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 1289534
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835317
5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 35671782
4-[(4-chlorophenyl)methoxy]-3-methoxy-N-(3-methoxyphenyl)benzamide
CID 4614010

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide (CID 45155370) is 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(NC(=O)c2nc(SCc3ccc(Cl)cc3)ncc2Sc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is WDUYSJHXWDTHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O2S2/c1-32-20-4-2-3-19(13-20)29-24(31)23-22(34-21-11-9-18(27)10-12-21)14-28-25(30-23)33-15-16-5-7-17(26)8-6-16/h2-14H,15H2,1H3,(H,29,31).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide?
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 528.49 g/mol, XLogP of 7.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 45155370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).