propyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C23H22BrCl2N5O4 — CID 135826179

About propyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

propyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135826179) has the molecular formula C23H22BrCl2N5O4 and a molecular weight of 583.27 g/mol. Its IUPAC name is propyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135826179
• Molecular Formula: C23H22BrCl2N5O4
• Molecular Weight: 583.27 g/mol
• Exact Mass: 581.02
• IUPAC Name: propyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)C1=C(C)Nc2nnnn2C1c1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1
• InChI: InChI=1S/C23H22BrCl2N5O4/c1-4-7-34-22(32)19-12(2)27-23-28-29-30-31(23)20(19)14-9-15(24)21(18(10-14)33-3)35-11-13-5-6-16(25)17(26)8-13/h5-6,8-10,20H,4,7,11H2,1-3H3,(H,27,28,30)
• InChIKey: ZJTZDOUIXYVQTH-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 100.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.27
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135826179) is propyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCOC(=O)C1=C(C)Nc2nnnn2C1c1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1.

What is the InChIKey of propyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is ZJTZDOUIXYVQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrCl2N5O4/c1-4-7-34-22(32)19-12(2)27-23-28-29-30-31(23)20(19)14-9-15(24)21(18(10-14)33-3)35-11-13-5-6-16(25)17(26)8-13/h5-6,8-10,20H,4,7,11H2,1-3H3,(H,27,28,30).

What are the key properties of propyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

propyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 583.27 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135826179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).