cyclohexyl (7R)-7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C18H20BrN5O2 — CID 136776659

IUPACcyclohexyl (7R)-7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2Br)n2nnnc2N1
InChIInChI=1S/C18H20BrN5O2/c1-11-15(17(25)26-12-7-3-2-4-8-12)16(13-9-5-6-10-14(13)19)24-18(20-11)21-22-23-24/h5-6,9-10,12,16H,2-4,7-8H2,1H3,(H,20,21,23)/t16-/m0/s1
InChIKeyIIJQAQUSCLSCBH-INIZCTEOSA-N
MW418.30 g/mol
LogP3.60
Rot. Bonds3

About cyclohexyl (7R)-7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl (7R)-7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136776659) has the molecular formula C18H20BrN5O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is cyclohexyl (7R)-7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl (7R)-7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136776659
Molecular FormulaC18H20BrN5O2
Molecular Weight418.30 g/mol
Exact Mass417.08
IUPAC Namecyclohexyl (7R)-7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2Br)n2nnnc2N1
InChIInChI=1S/C18H20BrN5O2/c1-11-15(17(25)26-12-7-3-2-4-8-12)16(13-9-5-6-10-14(13)19)24-18(20-11)21-22-23-24/h5-6,9-10,12,16H,2-4,7-8H2,1H3,(H,20,21,23)/t16-/m0/s1
InChIKeyIIJQAQUSCLSCBH-INIZCTEOSA-N
XLogP3.60
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

cyclohexyl (7S)-5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1413071
cyclohexyl 7-(4-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572660
cyclohexyl (7S)-5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136821189
cyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136853867
cyclohexyl (7R)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136878247
cyclohexyl 5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633156
cyclohexyl (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1413097
cyclopentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2917300
cyclohexyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792149
cyclohexyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792088
cyclohexyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792045
cyclohexyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792157

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (7R)-7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl (7R)-7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136776659) is cyclohexyl (7R)-7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl (7R)-7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl (7R)-7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2Br)n2nnnc2N1.
What is the InChIKey of cyclohexyl (7R)-7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is IIJQAQUSCLSCBH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20BrN5O2/c1-11-15(17(25)26-12-7-3-2-4-8-12)16(13-9-5-6-10-14(13)19)24-18(20-11)21-22-23-24/h5-6,9-10,12,16H,2-4,7-8H2,1H3,(H,20,21,23)/t16-/m0/s1.
What are the key properties of cyclohexyl (7R)-7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
cyclohexyl (7R)-7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 418.30 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (7R)-7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136776659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).