7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

About 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661496) has the molecular formula C33H36BrN5O3S and a molecular weight of 662.65 g/mol. Its IUPAC name is 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID	135661496
Molecular Formula	C33H36BrN5O3S
Molecular Weight	662.65 g/mol
Exact Mass	661.17
IUPAC Name	7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILES	CCCCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccccc3)c(OCC)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
InChI	InChI=1S/C33H36BrN5O3S/c1-5-7-16-43-33-37-32-35-22(4)28(31(40)36-25-15-11-12-21(3)17-25)29(39(32)38-33)24-18-26(34)30(27(19-24)41-6-2)42-20-23-13-9-8-10-14-23/h8-15,17-19,29H,5-7,16,20H2,1-4H3,(H,36,40)(H,35,37,38)
InChIKey	GUXSEYNSPFJUMO-UHFFFAOYSA-N
XLogP	8.15
TPSA	90.30 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.65
LogP ≤ 5	8.15
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-5-ethoxy-4-phenylmethoxyphenyl)-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661496) is 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccccc3)c(OCC)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2.

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

The InChIKey is GUXSEYNSPFJUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36BrN5O3S/c1-5-7-16-43-33-37-32-35-22(4)28(31(40)36-25-15-11-12-21(3)17-25)29(39(32)38-33)24-18-26(34)30(27(19-24)41-6-2)42-20-23-13-9-8-10-14-23/h8-15,17-19,29H,5-7,16,20H2,1-4H3,(H,36,40)(H,35,37,38).

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

7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 662.65 g/mol, XLogP of 8.15, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).