7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

About 7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661032) has the molecular formula C30H38BrN5O3S and a molecular weight of 628.64 g/mol. Its IUPAC name is 7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID	135661032
Molecular Formula	C30H38BrN5O3S
Molecular Weight	628.64 g/mol
Exact Mass	627.19
IUPAC Name	7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILES	CCCCCCOc1c(Br)cc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3nc(SCCC)nn32)cc1OC
InChI	InChI=1S/C30H38BrN5O3S/c1-6-8-9-10-14-39-27-23(31)17-21(18-24(27)38-5)26-25(28(37)33-22-13-11-12-19(3)16-22)20(4)32-29-34-30(35-36(26)29)40-15-7-2/h11-13,16-18,26H,6-10,14-15H2,1-5H3,(H,33,37)(H,32,34,35)
InChIKey	FFLXWNOTONBCKH-UHFFFAOYSA-N
XLogP	7.75
TPSA	90.30 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.64
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661032) is 7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCCOc1c(Br)cc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3nc(SCCC)nn32)cc1OC.

What is the InChIKey of 7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is FFLXWNOTONBCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrN5O3S/c1-6-8-9-10-14-39-27-23(31)17-21(18-24(27)38-5)26-25(28(37)33-22-13-11-12-19(3)16-22)20(4)32-29-34-30(35-36(26)29)40-15-7-2/h11-13,16-18,26H,6-10,14-15H2,1-5H3,(H,33,37)(H,32,34,35).

What are the key properties of 7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 628.64 g/mol, XLogP of 7.75, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).