2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide

C25H20ClN3O2S2 — CID 26835317

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide
SMILESCOc1ccccc1NC(=O)c1nc(SCc2ccccc2Cl)ncc1Sc1ccccc1
InChIInChI=1S/C25H20ClN3O2S2/c1-31-21-14-8-7-13-20(21)28-24(30)23-22(33-18-10-3-2-4-11-18)15-27-25(29-23)32-16-17-9-5-6-12-19(17)26/h2-15H,16H2,1H3,(H,28,30)
InChIKeyMEJYELGPVCHWLR-UHFFFAOYSA-N
MW494.04 g/mol
LogP6.83
Rot. Bonds8

About 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide

2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide (PubChem CID 26835317) has the molecular formula C25H20ClN3O2S2 and a molecular weight of 494.04 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide
PubChem CID26835317
Molecular FormulaC25H20ClN3O2S2
Molecular Weight494.04 g/mol
Exact Mass493.07
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide
SMILESCOc1ccccc1NC(=O)c1nc(SCc2ccccc2Cl)ncc1Sc1ccccc1
InChIInChI=1S/C25H20ClN3O2S2/c1-31-21-14-8-7-13-20(21)28-24(30)23-22(33-18-10-3-2-4-11-18)15-27-25(29-23)32-16-17-9-5-6-12-19(17)26/h2-15H,16H2,1H3,(H,28,30)
InChIKeyMEJYELGPVCHWLR-UHFFFAOYSA-N
XLogP6.83
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835258
2-[(2-chlorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide
CID 35671731
N-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 35578480
2-chloro-N-(2-methoxyphenyl)-5-(4-nitrophenyl)sulfanylpyrimidine-4-carboxamide
CID 134816594
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 45155373
(2S)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 94038325
(2R)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 94038326
N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 39866563
5-chloro-N-[1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 52988691
2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610698
(7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136709174
2-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 26820996

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide (CID 26835317) is 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide is COc1ccccc1NC(=O)c1nc(SCc2ccccc2Cl)ncc1Sc1ccccc1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide?
The InChIKey is MEJYELGPVCHWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2S2/c1-31-21-14-8-7-13-20(21)28-24(30)23-22(33-18-10-3-2-4-11-18)15-27-25(29-23)32-16-17-9-5-6-12-19(17)26/h2-15H,16H2,1H3,(H,28,30).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide?
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide has a molecular weight of 494.04 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 26835317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).