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

C29H28ClN5O4S — CID 135410488

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-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(Cl)cc4)nn3C2c2cccc(OC)c2OC)cc1
InChIInChI=1S/C29H28ClN5O4S/c1-17-24(27(36)32-20-12-14-21(37-2)15-13-20)25(22-6-5-7-23(38-3)26(22)39-4)35-28(31-17)33-29(34-35)40-16-18-8-10-19(30)11-9-18/h5-15,25H,16H2,1-4H3,(H,32,36)(H,31,33,34)
InChIKeyQHXRGEXNSJILNE-UHFFFAOYSA-N
MW578.09 g/mol
LogP6.18
Rot. Bonds9

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

2-[(4-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135410488) has the molecular formula C29H28ClN5O4S and a molecular weight of 578.09 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135410488
Molecular FormulaC29H28ClN5O4S
Molecular Weight578.09 g/mol
Exact Mass577.16
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-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(Cl)cc4)nn3C2c2cccc(OC)c2OC)cc1
InChIInChI=1S/C29H28ClN5O4S/c1-17-24(27(36)32-20-12-14-21(37-2)15-13-20)25(22-6-5-7-23(38-3)26(22)39-4)35-28(31-17)33-29(34-35)40-16-18-8-10-19(30)11-9-18/h5-15,25H,16H2,1-4H3,(H,32,36)(H,31,33,34)
InChIKeyQHXRGEXNSJILNE-UHFFFAOYSA-N
XLogP6.18
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.09
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135410488) is 2-[(4-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-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(Cl)cc4)nn3C2c2cccc(OC)c2OC)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is QHXRGEXNSJILNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O4S/c1-17-24(27(36)32-20-12-14-21(37-2)15-13-20)25(22-6-5-7-23(38-3)26(22)39-4)35-28(31-17)33-29(34-35)40-16-18-8-10-19(30)11-9-18/h5-15,25H,16H2,1-4H3,(H,32,36)(H,31,33,34).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-[(4-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 578.09 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135410488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).