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

C26H27Br2N5O4 — CID 135792088

IUPACcyclohexyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C26H27Br2N5O4/c1-15-22(25(34)37-19-6-4-3-5-7-19)23(33-26(29-15)30-31-32-33)17-12-20(28)24(21(13-17)35-2)36-14-16-8-10-18(27)11-9-16/h8-13,19,23H,3-7,14H2,1-2H3,(H,29,30,32)
InChIKeyRHNZYHPSBMTXIW-UHFFFAOYSA-N
MW633.34 g/mol
LogP5.95
Rot. Bonds7

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

cyclohexyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135792088) has the molecular formula C26H27Br2N5O4 and a molecular weight of 633.34 g/mol. Its IUPAC name is cyclohexyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135792088
Molecular FormulaC26H27Br2N5O4
Molecular Weight633.34 g/mol
Exact Mass631.04
IUPAC Namecyclohexyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C26H27Br2N5O4/c1-15-22(25(34)37-19-6-4-3-5-7-19)23(33-26(29-15)30-31-32-33)17-12-20(28)24(21(13-17)35-2)36-14-16-8-10-18(27)11-9-16/h8-13,19,23H,3-7,14H2,1-2H3,(H,29,30,32)
InChIKeyRHNZYHPSBMTXIW-UHFFFAOYSA-N
XLogP5.95
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.34
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

cyclohexyl 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792040
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-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661254
cyclohexyl 7-(4-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572660
7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826198
cyclohexyl 7-[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791907
cyclohexyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792149
propyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826179
methyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826269
methyl (7R)-7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1194454
(7S)-7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1178879
7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826314

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135792088) is cyclohexyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)cc(Br)c1OCc1ccc(Br)cc1.
What is the InChIKey of cyclohexyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is RHNZYHPSBMTXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Br2N5O4/c1-15-22(25(34)37-19-6-4-3-5-7-19)23(33-26(29-15)30-31-32-33)17-12-20(28)24(21(13-17)35-2)36-14-16-8-10-18(27)11-9-16/h8-13,19,23H,3-7,14H2,1-2H3,(H,29,30,32).
What are the key properties of cyclohexyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
cyclohexyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 633.34 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135792088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).