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

C20H24ClN3O5 — CID 90859095

IUPACcyclohexylmethyl 6-(3-chloro-4-nitrophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=NC(=O)NC(c2ccc([N+](=O)[O-])c(Cl)c2)C1C(=O)OCC1CCCCC1
InChIInChI=1S/C20H24ClN3O5/c1-2-15-17(19(25)29-11-12-6-4-3-5-7-12)18(23-20(26)22-15)13-8-9-16(24(27)28)14(21)10-13/h8-10,12,17-18H,2-7,11H2,1H3,(H,23,26)
InChIKeyVCZDVTCFYWCYDO-UHFFFAOYSA-N
MW421.88 g/mol
LogP4.60
Rot. Bonds6

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

cyclohexylmethyl 6-(3-chloro-4-nitrophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 90859095) has the molecular formula C20H24ClN3O5 and a molecular weight of 421.88 g/mol. Its IUPAC name is cyclohexylmethyl 6-(3-chloro-4-nitrophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 6-(3-chloro-4-nitrophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID90859095
Molecular FormulaC20H24ClN3O5
Molecular Weight421.88 g/mol
Exact Mass421.14
IUPAC Namecyclohexylmethyl 6-(3-chloro-4-nitrophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=NC(=O)NC(c2ccc([N+](=O)[O-])c(Cl)c2)C1C(=O)OCC1CCCCC1
InChIInChI=1S/C20H24ClN3O5/c1-2-15-17(19(25)29-11-12-6-4-3-5-7-12)18(23-20(26)22-15)13-8-9-16(24(27)28)14(21)10-13/h8-10,12,17-18H,2-7,11H2,1H3,(H,23,26)
InChIKeyVCZDVTCFYWCYDO-UHFFFAOYSA-N
XLogP4.60
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.60
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 6-(3-chloro-4-nitrophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 6-(3-chloro-4-nitrophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 90859095) is cyclohexylmethyl 6-(3-chloro-4-nitrophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 6-(3-chloro-4-nitrophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 6-(3-chloro-4-nitrophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCC1=NC(=O)NC(c2ccc([N+](=O)[O-])c(Cl)c2)C1C(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl 6-(3-chloro-4-nitrophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VCZDVTCFYWCYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O5/c1-2-15-17(19(25)29-11-12-6-4-3-5-7-12)18(23-20(26)22-15)13-8-9-16(24(27)28)14(21)10-13/h8-10,12,17-18H,2-7,11H2,1H3,(H,23,26).
What are the key properties of cyclohexylmethyl 6-(3-chloro-4-nitrophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 6-(3-chloro-4-nitrophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 421.88 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 6-(3-chloro-4-nitrophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90859095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).