N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide

C26H23N3O2S2 — CID 26835258

IUPACN-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
SMILESCOc1ccccc1NC(=O)c1nc(SCc2cccc(C)c2)ncc1Sc1ccccc1
InChIInChI=1S/C26H23N3O2S2/c1-18-9-8-10-19(15-18)17-32-26-27-16-23(33-20-11-4-3-5-12-20)24(29-26)25(30)28-21-13-6-7-14-22(21)31-2/h3-16H,17H2,1-2H3,(H,28,30)
InChIKeyQBSXXFUOCKBSQV-UHFFFAOYSA-N
MW473.62 g/mol
LogP6.49
Rot. Bonds8

About N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide

N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide (PubChem CID 26835258) has the molecular formula C26H23N3O2S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
PubChem CID26835258
Molecular FormulaC26H23N3O2S2
Molecular Weight473.62 g/mol
Exact Mass473.12
IUPAC NameN-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
SMILESCOc1ccccc1NC(=O)c1nc(SCc2cccc(C)c2)ncc1Sc1ccccc1
InChIInChI=1S/C26H23N3O2S2/c1-18-9-8-10-19(15-18)17-32-26-27-16-23(33-20-11-4-3-5-12-20)24(29-26)25(30)28-21-13-6-7-14-22(21)31-2/h3-16H,17H2,1-2H3,(H,28,30)
InChIKeyQBSXXFUOCKBSQV-UHFFFAOYSA-N
XLogP6.49
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835317
N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 35671833
N-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 35578480
N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 39866563
5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide
CID 45155439
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-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 26820996
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 45155373
2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 51065004
4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 136774229
N-(2-methoxyphenyl)-7-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135876705

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide (CID 26835258) is N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide is COc1ccccc1NC(=O)c1nc(SCc2cccc(C)c2)ncc1Sc1ccccc1.
What is the InChIKey of N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide?
The InChIKey is QBSXXFUOCKBSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S2/c1-18-9-8-10-19(15-18)17-32-26-27-16-23(33-20-11-4-3-5-12-20)24(29-26)25(30)28-21-13-6-7-14-22(21)31-2/h3-16H,17H2,1-2H3,(H,28,30).
What are the key properties of N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide?
N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 26835258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).