7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

C28H25BrCl2N6O4 — CID 135826351

IUPAC7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H25BrCl2N6O4/c1-4-40-23-13-17(12-18(29)26(23)41-14-16-9-10-19(30)20(31)11-16)25-24(15(2)32-28-34-35-36-37(25)28)27(38)33-21-7-5-6-8-22(21)39-3/h5-13,25H,4,14H2,1-3H3,(H,33,38)(H,32,34,36)
InChIKeyZWKCHWBQYBHBGB-UHFFFAOYSA-N
MW660.36 g/mol
LogP6.66
Rot. Bonds9

About 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135826351) has the molecular formula C28H25BrCl2N6O4 and a molecular weight of 660.36 g/mol. Its IUPAC name is 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135826351
Molecular FormulaC28H25BrCl2N6O4
Molecular Weight660.36 g/mol
Exact Mass658.05
IUPAC Name7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H25BrCl2N6O4/c1-4-40-23-13-17(12-18(29)26(23)41-14-16-9-10-19(30)20(31)11-16)25-24(15(2)32-28-34-35-36-37(25)28)27(38)33-21-7-5-6-8-22(21)39-3/h5-13,25H,4,14H2,1-3H3,(H,33,38)(H,32,34,36)
InChIKeyZWKCHWBQYBHBGB-UHFFFAOYSA-N
XLogP6.66
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.36
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

7-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826354
7-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826353
7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826214
7-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826347
7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826234
7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661524
7-[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661345
7-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661195
7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825322
methyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826269
7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661132
7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825300

Frequently Asked Questions

What is the IUPAC name of 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135826351) is 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ZWKCHWBQYBHBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrCl2N6O4/c1-4-40-23-13-17(12-18(29)26(23)41-14-16-9-10-19(30)20(31)11-16)25-24(15(2)32-28-34-35-36-37(25)28)27(38)33-21-7-5-6-8-22(21)39-3/h5-13,25H,4,14H2,1-3H3,(H,33,38)(H,32,34,36).
What are the key properties of 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 660.36 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135826351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).