7-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C30H31N5O5S — CID 135416463

IUPAC7-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccccc4C)nn3C2c2cc(OC)c(O)c(OC)c2)cc1
InChIInChI=1S/C30H31N5O5S/c1-17-8-6-7-9-19(17)16-41-30-33-29-31-18(2)25(28(37)32-21-10-12-22(38-3)13-11-21)26(35(29)34-30)20-14-23(39-4)27(36)24(15-20)40-5/h6-15,26,36H,16H2,1-5H3,(H,32,37)(H,31,33,34)
InChIKeyFFYSUQIFEVVIAR-UHFFFAOYSA-N
MW573.68 g/mol
LogP5.54
Rot. Bonds9

About 7-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135416463) has the molecular formula C30H31N5O5S and a molecular weight of 573.68 g/mol. Its IUPAC name is 7-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135416463
Molecular FormulaC30H31N5O5S
Molecular Weight573.68 g/mol
Exact Mass573.20
IUPAC Name7-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccccc4C)nn3C2c2cc(OC)c(O)c(OC)c2)cc1
InChIInChI=1S/C30H31N5O5S/c1-17-8-6-7-9-19(17)16-41-30-33-29-31-18(2)25(28(37)32-21-10-12-22(38-3)13-11-21)26(35(29)34-30)20-14-23(39-4)27(36)24(15-20)40-5/h6-15,26,36H,16H2,1-5H3,(H,32,37)(H,31,33,34)
InChIKeyFFYSUQIFEVVIAR-UHFFFAOYSA-N
XLogP5.54
TPSA119.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792599
2-{[(2,5-Dimethylphenyl)methyl]sulfanyl}-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135437034
7-(3-Ethoxy-4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-(methylsulfanyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416464
2-(Benzylsulfanyl)-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4218205
2-(Benzylsulfanyl)-N-(2,4-dimethylphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416468
2-((2-fluorobenzyl)thio)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4452241
7-(2,3-Dimethoxyphenyl)-2-{[(2,4-dimethylphenyl)methyl]sulfanyl}-N-(4-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135410487
N-(4-chlorophenyl)-5-methyl-2-(methylsulfanyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135416454
N-(4-Chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-2-{[(3-methylphenyl)methyl]sulfanyl}-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135419091
7-(4-Ethoxyphenyl)-2-{[(3-methoxyphenyl)methyl]sulfanyl}-5-methyl-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135437009
7-(4-Hydroxy-3-methoxyphenyl)-5-methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135437027
2-(benzylsulfanyl)-N-(2,4-dimethylphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135572867

Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135416463) is 7-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccccc4C)nn3C2c2cc(OC)c(O)c(OC)c2)cc1.
What is the InChIKey of 7-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is FFYSUQIFEVVIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5S/c1-17-8-6-7-9-19(17)16-41-30-33-29-31-18(2)25(28(37)32-21-10-12-22(38-3)13-11-21)26(35(29)34-30)20-14-23(39-4)27(36)24(15-20)40-5/h6-15,26,36H,16H2,1-5H3,(H,32,37)(H,31,33,34).
What are the key properties of 7-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 573.68 g/mol, XLogP of 5.54, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135416463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).