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

C31H33N5O4S — CID 135410487

IUPAC7-(2,3-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccc(C)cc4C)nn3C2c2cccc(OC)c2OC)cc1
InChIInChI=1S/C31H33N5O4S/c1-18-10-11-21(19(2)16-18)17-41-31-34-30-32-20(3)26(29(37)33-22-12-14-23(38-4)15-13-22)27(36(30)35-31)24-8-7-9-25(39-5)28(24)40-6/h7-16,27H,17H2,1-6H3,(H,33,37)(H,32,34,35)
InChIKeySLOIALRNHNSEBP-UHFFFAOYSA-N
MW571.70 g/mol
LogP6.14
Rot. Bonds9

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

7-(2,3-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135410487) has the molecular formula C31H33N5O4S and a molecular weight of 571.70 g/mol. Its IUPAC name is 7-(2,3-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(2,3-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135410487
Molecular FormulaC31H33N5O4S
Molecular Weight571.70 g/mol
Exact Mass571.23
IUPAC Name7-(2,3-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccc(C)cc4C)nn3C2c2cccc(OC)c2OC)cc1
InChIInChI=1S/C31H33N5O4S/c1-18-10-11-21(19(2)16-18)17-41-31-34-30-32-20(3)26(29(37)33-22-12-14-23(38-4)15-13-22)27(36(30)35-31)24-8-7-9-25(39-5)28(24)40-6/h7-16,27H,17H2,1-6H3,(H,33,37)(H,32,34,35)
InChIKeySLOIALRNHNSEBP-UHFFFAOYSA-N
XLogP6.14
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-(2,3-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-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 7-(2,3-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(2,3-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135410487) is 7-(2,3-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(2,3-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(2,3-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccc(C)cc4C)nn3C2c2cccc(OC)c2OC)cc1.
What is the InChIKey of 7-(2,3-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is SLOIALRNHNSEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4S/c1-18-10-11-21(19(2)16-18)17-41-31-34-30-32-20(3)26(29(37)33-22-12-14-23(38-4)15-13-22)27(36(30)35-31)24-8-7-9-25(39-5)28(24)40-6/h7-16,27H,17H2,1-6H3,(H,33,37)(H,32,34,35).
What are the key properties of 7-(2,3-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(2,3-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 571.70 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135410487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).