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

C22H28BrN5O2 — CID 137195280

IUPAC[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)[C@H](c2ccc(Br)cc2)n2nnnc2N1
InChIInChI=1S/C22H28BrN5O2/c1-12(2)17-10-5-13(3)11-18(17)30-21(29)19-14(4)24-22-25-26-27-28(22)20(19)15-6-8-16(23)9-7-15/h6-9,12-13,17-18,20H,5,10-11H2,1-4H3,(H,24,25,27)/t13-,17-,18-,20+/m1/s1
InChIKeyCEVUNMYPONAMJR-JZURDYQRSA-N
MW474.40 g/mol
LogP4.73
Rot. Bonds4

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

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 137195280) has the molecular formula C22H28BrN5O2 and a molecular weight of 474.40 g/mol. Its IUPAC name is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID137195280
Molecular FormulaC22H28BrN5O2
Molecular Weight474.40 g/mol
Exact Mass473.14
IUPAC Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)[C@H](c2ccc(Br)cc2)n2nnnc2N1
InChIInChI=1S/C22H28BrN5O2/c1-12(2)17-10-5-13(3)11-18(17)30-21(29)19-14(4)24-22-25-26-27-28(22)20(19)15-6-8-16(23)9-7-15/h6-9,12-13,17-18,20H,5,10-11H2,1-4H3,(H,24,25,27)/t13-,17-,18-,20+/m1/s1
InChIKeyCEVUNMYPONAMJR-JZURDYQRSA-N
XLogP4.73
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(4-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136824284
(5-methyl-2-propan-2-ylcyclohexyl) 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572604
1-[7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 5017425
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136824292
cyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136853867
benzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136674580
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137027671
ethyl 7-[4-(6-ethoxycarbonyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 154077446
propan-2-yl (7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930776
[7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]-phenylmethanone
CID 146020989
cyclohexyl (7S)-5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1413071
propan-2-yl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2982844

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 137195280) is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)[C@H](c2ccc(Br)cc2)n2nnnc2N1.
What is the InChIKey of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is CEVUNMYPONAMJR-JZURDYQRSA-N. The full InChI is InChI=1S/C22H28BrN5O2/c1-12(2)17-10-5-13(3)11-18(17)30-21(29)19-14(4)24-22-25-26-27-28(22)20(19)15-6-8-16(23)9-7-15/h6-9,12-13,17-18,20H,5,10-11H2,1-4H3,(H,24,25,27)/t13-,17-,18-,20+/m1/s1.
What are the key properties of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 474.40 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137195280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).