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

C30H31N5O3S — CID 135437034

IUPAC2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4cc(C)ccc4C)nn32)ccc1O
InChIInChI=1S/C30H31N5O3S/c1-17-10-11-18(2)22(14-17)16-39-30-33-29-31-20(4)26(28(37)32-23-9-7-6-8-19(23)3)27(35(29)34-30)21-12-13-24(36)25(15-21)38-5/h6-15,27,36H,16H2,1-5H3,(H,32,37)(H,31,33,34)
InChIKeyOZOUMNBPIWKYDL-UHFFFAOYSA-N
MW541.68 g/mol
LogP6.14
Rot. Bonds7

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

2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135437034) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135437034
Molecular FormulaC30H31N5O3S
Molecular Weight541.68 g/mol
Exact Mass541.21
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4cc(C)ccc4C)nn32)ccc1O
InChIInChI=1S/C30H31N5O3S/c1-17-10-11-18(2)22(14-17)16-39-30-33-29-31-20(4)26(28(37)32-23-9-7-6-8-19(23)3)27(35(29)34-30)21-12-13-24(36)25(15-21)38-5/h6-15,27,36H,16H2,1-5H3,(H,32,37)(H,31,33,34)
InChIKeyOZOUMNBPIWKYDL-UHFFFAOYSA-N
XLogP6.14
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135437034) is 2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4cc(C)ccc4C)nn32)ccc1O.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is OZOUMNBPIWKYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-17-10-11-18(2)22(14-17)16-39-30-33-29-31-20(4)26(28(37)32-23-9-7-6-8-19(23)3)27(35(29)34-30)21-12-13-24(36)25(15-21)38-5/h6-15,27,36H,16H2,1-5H3,(H,32,37)(H,31,33,34).
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 541.68 g/mol, XLogP of 6.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135437034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).