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

C30H38N6O4S — CID 135661006

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

7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661006) has the molecular formula C30H38N6O4S and a molecular weight of 578.74 g/mol. Its IUPAC name is 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661006
• Molecular Formula: C30H38N6O4S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.27
• IUPAC Name: 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCSc1nc2n(n1)C(c1ccc(OCC(=O)N(CC)CC)c(OC)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
• InChI: InChI=1S/C30H38N6O4S/c1-8-35(9-2)25(37)17-40-23-15-14-21(16-24(23)39-7)27-26(28(38)32-22-13-11-12-18(4)19(22)5)20(6)31-29-33-30(41-10-3)34-36(27)29/h11-16,27H,8-10,17H2,1-7H3,(H,32,38)(H,31,33,34)
• InChIKey: YBGLQMNUFBFUBR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661006) is 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCSc1nc2n(n1)C(c1ccc(OCC(=O)N(CC)CC)c(OC)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2.

What is the InChIKey of 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is YBGLQMNUFBFUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O4S/c1-8-35(9-2)25(37)17-40-23-15-14-21(16-24(23)39-7)27-26(28(38)32-22-13-11-12-18(4)19(22)5)20(6)31-29-33-30(41-10-3)34-36(27)29/h11-16,27H,8-10,17H2,1-7H3,(H,32,38)(H,31,33,34).

What are the key properties of 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 578.74 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).