1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone

C22H22BrN5O3 — CID 135826145

IUPAC1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCOc1cc(C2C(C(C)=O)=C(C)Nc3nnnn32)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C22H22BrN5O3/c1-12-7-5-6-8-15(12)11-31-21-17(23)9-16(10-18(21)30-4)20-19(14(3)29)13(2)24-22-25-26-27-28(20)22/h5-10,20H,11H2,1-4H3,(H,24,25,27)
InChIKeyIHAGPAKGYPOJNB-UHFFFAOYSA-N
MW484.35 g/mol
LogP4.21
Rot. Bonds6

About 1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135826145) has the molecular formula C22H22BrN5O3 and a molecular weight of 484.35 g/mol. Its IUPAC name is 1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID135826145
Molecular FormulaC22H22BrN5O3
Molecular Weight484.35 g/mol
Exact Mass483.09
IUPAC Name1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCOc1cc(C2C(C(C)=O)=C(C)Nc3nnnn32)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C22H22BrN5O3/c1-12-7-5-6-8-15(12)11-31-21-17(23)9-16(10-18(21)30-4)20-19(14(3)29)13(2)24-22-25-26-27-28(20)22/h5-10,20H,11H2,1-4H3,(H,24,25,27)
InChIKeyIHAGPAKGYPOJNB-UHFFFAOYSA-N
XLogP4.21
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135826139
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-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661104
1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135664208
7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826198
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
methyl (7R)-7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1194454
7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661254
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-butoxy-5-methoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661074
7-(3-bromo-5-methoxy-4-pentoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661089

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135826145) is 1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone is COc1cc(C2C(C(C)=O)=C(C)Nc3nnnn32)cc(Br)c1OCc1ccccc1C.
What is the InChIKey of 1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is IHAGPAKGYPOJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O3/c1-12-7-5-6-8-15(12)11-31-21-17(23)9-16(10-18(21)30-4)20-19(14(3)29)13(2)24-22-25-26-27-28(20)22/h5-10,20H,11H2,1-4H3,(H,24,25,27).
What are the key properties of 1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 484.35 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135826145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).