cyclohexylmethyl 4-ethyl-6-(2-fluoro-5-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C20H24FN3O5 — CID 91047801

IUPACcyclohexylmethyl 4-ethyl-6-(2-fluoro-5-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=NC(=O)NC(c2cc([N+](=O)[O-])ccc2F)C1C(=O)OCC1CCCCC1
InChIInChI=1S/C20H24FN3O5/c1-2-16-17(19(25)29-11-12-6-4-3-5-7-12)18(23-20(26)22-16)14-10-13(24(27)28)8-9-15(14)21/h8-10,12,17-18H,2-7,11H2,1H3,(H,23,26)
InChIKeyCGZABMDURXZHCQ-UHFFFAOYSA-N
MW405.43 g/mol
LogP4.09
Rot. Bonds6

About cyclohexylmethyl 4-ethyl-6-(2-fluoro-5-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

cyclohexylmethyl 4-ethyl-6-(2-fluoro-5-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91047801) has the molecular formula C20H24FN3O5 and a molecular weight of 405.43 g/mol. Its IUPAC name is cyclohexylmethyl 4-ethyl-6-(2-fluoro-5-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 4-ethyl-6-(2-fluoro-5-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91047801
Molecular FormulaC20H24FN3O5
Molecular Weight405.43 g/mol
Exact Mass405.17
IUPAC Namecyclohexylmethyl 4-ethyl-6-(2-fluoro-5-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=NC(=O)NC(c2cc([N+](=O)[O-])ccc2F)C1C(=O)OCC1CCCCC1
InChIInChI=1S/C20H24FN3O5/c1-2-16-17(19(25)29-11-12-6-4-3-5-7-12)18(23-20(26)22-16)14-10-13(24(27)28)8-9-15(14)21/h8-10,12,17-18H,2-7,11H2,1H3,(H,23,26)
InChIKeyCGZABMDURXZHCQ-UHFFFAOYSA-N
XLogP4.09
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.09
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 cyclohexylmethyl 4-ethyl-6-(2-fluoro-5-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 4-ethyl-6-(2-fluoro-5-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91047801) is cyclohexylmethyl 4-ethyl-6-(2-fluoro-5-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 4-ethyl-6-(2-fluoro-5-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 4-ethyl-6-(2-fluoro-5-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCC1=NC(=O)NC(c2cc([N+](=O)[O-])ccc2F)C1C(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl 4-ethyl-6-(2-fluoro-5-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CGZABMDURXZHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O5/c1-2-16-17(19(25)29-11-12-6-4-3-5-7-12)18(23-20(26)22-16)14-10-13(24(27)28)8-9-15(14)21/h8-10,12,17-18H,2-7,11H2,1H3,(H,23,26).
What are the key properties of cyclohexylmethyl 4-ethyl-6-(2-fluoro-5-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 4-ethyl-6-(2-fluoro-5-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 405.43 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-ethyl-6-(2-fluoro-5-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91047801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).