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

C20H25N3O5 — CID 57401796

IUPACcyclohexylmethyl 6-ethyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C20H25N3O5/c1-2-16-17(19(24)28-12-13-7-4-3-5-8-13)18(22-20(25)21-16)14-9-6-10-15(11-14)23(26)27/h6,9-11,13,18H,2-5,7-8,12H2,1H3,(H2,21,22,25)
InChIKeyBPXAHEXCYJCHKW-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.74
Rot. Bonds6

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

cyclohexylmethyl 6-ethyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 57401796) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is cyclohexylmethyl 6-ethyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 6-ethyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID57401796
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Namecyclohexylmethyl 6-ethyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C20H25N3O5/c1-2-16-17(19(24)28-12-13-7-4-3-5-8-13)18(22-20(25)21-16)14-9-6-10-15(11-14)23(26)27/h6,9-11,13,18H,2-5,7-8,12H2,1H3,(H2,21,22,25)
InChIKeyBPXAHEXCYJCHKW-UHFFFAOYSA-N
XLogP3.74
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 6-ethyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 6-ethyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 57401796) is cyclohexylmethyl 6-ethyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 6-ethyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 6-ethyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OCC2CCCCC2)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1.
What is the InChIKey of cyclohexylmethyl 6-ethyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BPXAHEXCYJCHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-2-16-17(19(24)28-12-13-7-4-3-5-8-13)18(22-20(25)21-16)14-9-6-10-15(11-14)23(26)27/h6,9-11,13,18H,2-5,7-8,12H2,1H3,(H2,21,22,25).
What are the key properties of cyclohexylmethyl 6-ethyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 6-ethyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 6-ethyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 57401796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).