cyclohexyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H21N3O5 — CID 2854569

IUPACcyclohexyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C18H21N3O5/c1-11-15(17(22)26-14-8-3-2-4-9-14)16(20-18(23)19-11)12-6-5-7-13(10-12)21(24)25/h5-7,10,14,16H,2-4,8-9H2,1H3,(H2,19,20,23)
InChIKeyZENCHNPYALUEBP-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.10
Rot. Bonds4

About cyclohexyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

cyclohexyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2854569) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is cyclohexyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2854569
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Namecyclohexyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C18H21N3O5/c1-11-15(17(22)26-14-8-3-2-4-9-14)16(20-18(23)19-11)12-6-5-7-13(10-12)21(24)25/h5-7,10,14,16H,2-4,8-9H2,1H3,(H2,19,20,23)
InChIKeyZENCHNPYALUEBP-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
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

Ethyl 6-methyl-4-(3-nitrophenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2787683
5-(Ethoxycarbonyl)-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyrimidin-2(1H)-one
CID 603061
[(E)-hept-2-enyl] 6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 44413322
Prop-2-en-1-yl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 623634
Cyclohexyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854540
6-ME-4-(3-Nitro-PH)-2-oxo-1,2,3,4-4H-pyrimidine-5-carboxylic acid ethyl ester
CID 2794050
6-Methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid 3-methyl-cyclohexyl ester
CID 3090718
Ethyl 4-[4-(acetylamino)phenyl]-2-oxo-6-propyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2962554
ethyl 6-(2,3-dihydro-1H-indol-1-ylmethyl)-4-(3-nitrophenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2978593
propan-2-yl (4R)-3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 11371892
Ethyl 3-(benzenesulfonyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 13912577
1,4-Dihydro-2-methoxy-6-methyl-4-(3-nitrophenyl)-5-pyrimidinecarboxylic acid, ethyl ester
CID 13912583

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2854569) is cyclohexyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1.
What is the InChIKey of cyclohexyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZENCHNPYALUEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-11-15(17(22)26-14-8-3-2-4-9-14)16(20-18(23)19-11)12-6-5-7-13(10-12)21(24)25/h5-7,10,14,16H,2-4,8-9H2,1H3,(H2,19,20,23).
What are the key properties of cyclohexyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexyl 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 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2854569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).