[(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

C23H29N5O4 — CID 136892764

IUPAC[(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
SMILESCC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H](c2ccccc2[N+](=O)[O-])n2ncnc2N1
InChIInChI=1S/C23H29N5O4/c1-13(2)16-10-9-14(3)11-19(16)32-22(29)20-15(4)26-23-24-12-25-27(23)21(20)17-7-5-6-8-18(17)28(30)31/h5-8,12-14,16,19,21H,9-11H2,1-4H3,(H,24,25,26)/t14-,16+,19-,21-/m1/s1
InChIKeyMXCAHEBFGHVXDZ-JNRLJJHESA-N
MW439.52 g/mol
LogP4.48
Rot. Bonds5

About [(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

[(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 (PubChem CID 136892764) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID136892764
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name[(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
SMILESCC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H](c2ccccc2[N+](=O)[O-])n2ncnc2N1
InChIInChI=1S/C23H29N5O4/c1-13(2)16-10-9-14(3)11-19(16)32-22(29)20-15(4)26-23-24-12-25-27(23)21(20)17-7-5-6-8-18(17)28(30)31/h5-8,12-14,16,19,21H,9-11H2,1-4H3,(H,24,25,26)/t14-,16+,19-,21-/m1/s1
InChIKeyMXCAHEBFGHVXDZ-JNRLJJHESA-N
XLogP4.48
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

(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
[(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
[(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,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
(7R)-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136842863
[(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
(5-methyl-2-propan-2-ylcyclohexyl) 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572604
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate
CID 129230404
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate
CID 11869906
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-4-nitrobenzoate
CID 7065035
cyclohexyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1412912
propan-2-yl 5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3580682

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H](c2ccccc2[N+](=O)[O-])n2ncnc2N1.
What is the InChIKey of [(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?
The InChIKey is MXCAHEBFGHVXDZ-JNRLJJHESA-N. The full InChI is InChI=1S/C23H29N5O4/c1-13(2)16-10-9-14(3)11-19(16)32-22(29)20-15(4)26-23-24-12-25-27(23)21(20)17-7-5-6-8-18(17)28(30)31/h5-8,12-14,16,19,21H,9-11H2,1-4H3,(H,24,25,26)/t14-,16+,19-,21-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 439.52 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 136892764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).