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

C18H21N3O5 — CID 6981756

IUPAC[(1R,2R)-2-methylcyclopentyl] (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]2C)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C18H21N3O5/c1-10-5-3-8-14(10)26-17(22)15-11(2)19-18(23)20-16(15)12-6-4-7-13(9-12)21(24)25/h4,6-7,9-10,14,16H,3,5,8H2,1-2H3,(H2,19,20,23)/t10-,14-,16-/m1/s1
InChIKeyMPOGNXFBWLAWGZ-QSGSBWRWSA-N
MW359.38 g/mol
LogP2.95
Rot. Bonds4

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

[(1R,2R)-2-methylcyclopentyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 6981756) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is [(1R,2R)-2-methylcyclopentyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(1R,2R)-2-methylcyclopentyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID6981756
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name[(1R,2R)-2-methylcyclopentyl] (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]2C)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C18H21N3O5/c1-10-5-3-8-14(10)26-17(22)15-11(2)19-18(23)20-16(15)12-6-4-7-13(9-12)21(24)25/h4,6-7,9-10,14,16H,3,5,8H2,1-2H3,(H2,19,20,23)/t10-,14-,16-/m1/s1
InChIKeyMPOGNXFBWLAWGZ-QSGSBWRWSA-N
XLogP2.95
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.95
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,3S)-3-methylcyclohexyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6967239
[(1R,2R)-2-methylcyclopentyl] (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11875564
butyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3091111
2-ethoxyethyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065526
2-phenoxyethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103292
[(1R,2S)-2-methylcyclopentyl] (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6966982
5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 2881346
[(1R,2R)-2-methylcyclopentyl] (4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6549912
[(1S,2R)-2-methylcyclopentyl] (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6966983
[(1R,2S)-2-methylcyclopentyl] (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11862016
ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7591960
[(1R,2R)-2-methylcyclopentyl] (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6542426

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-methylcyclopentyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of [(1R,2R)-2-methylcyclopentyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 6981756) is [(1R,2R)-2-methylcyclopentyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [(1R,2R)-2-methylcyclopentyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [(1R,2R)-2-methylcyclopentyl] (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]2C)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1.
What is the InChIKey of [(1R,2R)-2-methylcyclopentyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MPOGNXFBWLAWGZ-QSGSBWRWSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-10-5-3-8-14(10)26-17(22)15-11(2)19-18(23)20-16(15)12-6-4-7-13(9-12)21(24)25/h4,6-7,9-10,14,16H,3,5,8H2,1-2H3,(H2,19,20,23)/t10-,14-,16-/m1/s1.
What are the key properties of [(1R,2R)-2-methylcyclopentyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
[(1R,2R)-2-methylcyclopentyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 359.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-methylcyclopentyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 6981756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).