[(1R,3S)-3-methylcyclohexyl] (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C20H25N3O5 — CID 1237863

IUPAC[(1R,3S)-3-methylcyclohexyl] (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)O[C@@H]2CCC[C@H](C)C2)[C@H](c2ccccc2[N+](=O)[O-])NC(=O)N1C
InChIInChI=1S/C20H25N3O5/c1-12-7-6-8-14(11-12)28-19(24)17-13(2)22(3)20(25)21-18(17)15-9-4-5-10-16(15)23(26)27/h4-5,9-10,12,14,18H,6-8,11H2,1-3H3,(H,21,25)/t12-,14+,18-/m0/s1
InChIKeyUHOQCUJPFQKYCY-WRSAYESZSA-N
MW387.44 g/mol
LogP3.69
Rot. Bonds4

About [(1R,3S)-3-methylcyclohexyl] (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

[(1R,3S)-3-methylcyclohexyl] (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 1237863) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is [(1R,3S)-3-methylcyclohexyl] (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(1R,3S)-3-methylcyclohexyl] (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID1237863
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name[(1R,3S)-3-methylcyclohexyl] (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)O[C@@H]2CCC[C@H](C)C2)[C@H](c2ccccc2[N+](=O)[O-])NC(=O)N1C
InChIInChI=1S/C20H25N3O5/c1-12-7-6-8-14(11-12)28-19(24)17-13(2)22(3)20(25)21-18(17)15-9-4-5-10-16(15)23(26)27/h4-5,9-10,12,14,18H,6-8,11H2,1-3H3,(H,21,25)/t12-,14+,18-/m0/s1
InChIKeyUHOQCUJPFQKYCY-WRSAYESZSA-N
XLogP3.69
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-methylcyclohexyl] (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of [(1R,3S)-3-methylcyclohexyl] (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 1237863) is [(1R,3S)-3-methylcyclohexyl] (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for [(1R,3S)-3-methylcyclohexyl] (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for [(1R,3S)-3-methylcyclohexyl] (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)O[C@@H]2CCC[C@H](C)C2)[C@H](c2ccccc2[N+](=O)[O-])NC(=O)N1C.
What is the InChIKey of [(1R,3S)-3-methylcyclohexyl] (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UHOQCUJPFQKYCY-WRSAYESZSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-12-7-6-8-14(11-12)28-19(24)17-13(2)22(3)20(25)21-18(17)15-9-4-5-10-16(15)23(26)27/h4-5,9-10,12,14,18H,6-8,11H2,1-3H3,(H,21,25)/t12-,14+,18-/m0/s1.
What are the key properties of [(1R,3S)-3-methylcyclohexyl] (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
[(1R,3S)-3-methylcyclohexyl] (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-methylcyclohexyl] (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 1237863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).