N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide

C26H23N3O2S2 — CID 39835285

IUPACN-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide
SMILESCc1ccc(Sc2cnc(SCc3ccccc3C)nc2C(=O)Nc2cccc(O)c2)cc1
InChIInChI=1S/C26H23N3O2S2/c1-17-10-12-22(13-11-17)33-23-15-27-26(32-16-19-7-4-3-6-18(19)2)29-24(23)25(31)28-20-8-5-9-21(30)14-20/h3-15,30H,16H2,1-2H3,(H,28,31)
InChIKeyCYHOLWYAHBPDTM-UHFFFAOYSA-N
MW473.62 g/mol
LogP6.49
Rot. Bonds7

About N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide

N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide (PubChem CID 39835285) has the molecular formula C26H23N3O2S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide
PubChem CID39835285
Molecular FormulaC26H23N3O2S2
Molecular Weight473.62 g/mol
Exact Mass473.12
IUPAC NameN-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide
SMILESCc1ccc(Sc2cnc(SCc3ccccc3C)nc2C(=O)Nc2cccc(O)c2)cc1
InChIInChI=1S/C26H23N3O2S2/c1-17-10-12-22(13-11-17)33-23-15-27-26(32-16-19-7-4-3-6-18(19)2)29-24(23)25(31)28-20-8-5-9-21(30)14-20/h3-15,30H,16H2,1-2H3,(H,28,31)
InChIKeyCYHOLWYAHBPDTM-UHFFFAOYSA-N
XLogP6.49
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide
CID 35671731
5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119370
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 17012734
2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835278
N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 39866563
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 45155370
2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 26821001
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
N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 35671833
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835317
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide
CID 19119482

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide?
The IUPAC name of N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide (CID 39835285) is N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide?
The canonical SMILES for N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide is Cc1ccc(Sc2cnc(SCc3ccccc3C)nc2C(=O)Nc2cccc(O)c2)cc1.
What is the InChIKey of N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide?
The InChIKey is CYHOLWYAHBPDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S2/c1-17-10-12-22(13-11-17)33-23-15-27-26(32-16-19-7-4-3-6-18(19)2)29-24(23)25(31)28-20-8-5-9-21(30)14-20/h3-15,30H,16H2,1-2H3,(H,28,31).
What are the key properties of N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide?
N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 39835285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).