[(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

C23H29BrN4O2 — CID 136824284

IUPAC[(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
SMILESCC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H](c2ccc(Br)cc2)n2ncnc2N1
InChIInChI=1S/C23H29BrN4O2/c1-13(2)18-10-5-14(3)11-19(18)30-22(29)20-15(4)27-23-25-12-26-28(23)21(20)16-6-8-17(24)9-7-16/h6-9,12-14,18-19,21H,5,10-11H2,1-4H3,(H,25,26,27)/t14-,18+,19-,21-/m1/s1
InChIKeyDYHJRQHFMWJRHL-HCKZWYBISA-N
MW473.42 g/mol
LogP5.33
Rot. Bonds4

About [(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

[(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 (PubChem CID 136824284) has the molecular formula C23H29BrN4O2 and a molecular weight of 473.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID136824284
Molecular FormulaC23H29BrN4O2
Molecular Weight473.42 g/mol
Exact Mass472.15
IUPAC Name[(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
SMILESCC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H](c2ccc(Br)cc2)n2ncnc2N1
InChIInChI=1S/C23H29BrN4O2/c1-13(2)18-10-5-14(3)11-19(18)30-22(29)20-15(4)27-23-25-12-26-28(23)21(20)16-6-8-17(24)9-7-16/h6-9,12-14,18-19,21H,5,10-11H2,1-4H3,(H,25,26,27)/t14-,18+,19-,21-/m1/s1
InChIKeyDYHJRQHFMWJRHL-HCKZWYBISA-N
XLogP5.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.42
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136892764
(5-methyl-2-propan-2-ylcyclohexyl) 5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633589
prop-2-enyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136667763
cyclohexyl 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4077915
propan-2-yl 7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5173234
4-[(7S)-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 725556
propan-2-yl (7S)-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 733058
(5-methyl-2-propan-2-ylcyclohexyl) 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572604
(7S)-7-(4-bromophenyl)-N-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1184011

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H](c2ccc(Br)cc2)n2ncnc2N1.
What is the InChIKey of [(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?
The InChIKey is DYHJRQHFMWJRHL-HCKZWYBISA-N. The full InChI is InChI=1S/C23H29BrN4O2/c1-13(2)18-10-5-14(3)11-19(18)30-22(29)20-15(4)27-23-25-12-26-28(23)21(20)16-6-8-17(24)9-7-16/h6-9,12-14,18-19,21H,5,10-11H2,1-4H3,(H,25,26,27)/t14-,18+,19-,21-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 473.42 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 136824284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).