[(1R,3S)-3-methylcyclohexyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H23N3O5 — CID 6967239

IUPAC[(1R,3S)-3-methylcyclohexyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)O[C@@H]2CCC[C@H](C)C2)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C19H23N3O5/c1-11-5-3-8-15(9-11)27-18(23)16-12(2)20-19(24)21-17(16)13-6-4-7-14(10-13)22(25)26/h4,6-7,10-11,15,17H,3,5,8-9H2,1-2H3,(H2,20,21,24)/t11-,15+,17+/m0/s1
InChIKeySVTPPBWDZDYCTH-UXEPBGEESA-N
MW373.41 g/mol
LogP3.34
Rot. Bonds4

About [(1R,3S)-3-methylcyclohexyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

[(1R,3S)-3-methylcyclohexyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 6967239) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is [(1R,3S)-3-methylcyclohexyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(1R,3S)-3-methylcyclohexyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID6967239
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name[(1R,3S)-3-methylcyclohexyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)O[C@@H]2CCC[C@H](C)C2)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C19H23N3O5/c1-11-5-3-8-15(9-11)27-18(23)16-12(2)20-19(24)21-17(16)13-6-4-7-14(10-13)22(25)26/h4,6-7,10-11,15,17H,3,5,8-9H2,1-2H3,(H2,20,21,24)/t11-,15+,17+/m0/s1
InChIKeySVTPPBWDZDYCTH-UXEPBGEESA-N
XLogP3.34
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-methylcyclopentyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6981756
[(1R,3R)-3-methylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11905115
2-ethoxyethyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065526
butyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3091111
2-phenoxyethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103292
5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 2881346
[(1S,3S)-3-methylcyclohexyl] (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7060293
[(1R,3R)-3-methylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11905094
cyclohexyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099409
cyclooctyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1105185
cyclohexyl (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099410
cycloheptyl 4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855679

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-methylcyclohexyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of [(1R,3S)-3-methylcyclohexyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 6967239) is [(1R,3S)-3-methylcyclohexyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [(1R,3S)-3-methylcyclohexyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [(1R,3S)-3-methylcyclohexyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)O[C@@H]2CCC[C@H](C)C2)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1.
What is the InChIKey of [(1R,3S)-3-methylcyclohexyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SVTPPBWDZDYCTH-UXEPBGEESA-N. The full InChI is InChI=1S/C19H23N3O5/c1-11-5-3-8-15(9-11)27-18(23)16-12(2)20-19(24)21-17(16)13-6-4-7-14(10-13)22(25)26/h4,6-7,10-11,15,17H,3,5,8-9H2,1-2H3,(H2,20,21,24)/t11-,15+,17+/m0/s1.
What are the key properties of [(1R,3S)-3-methylcyclohexyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
[(1R,3S)-3-methylcyclohexyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-methylcyclohexyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 6967239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).