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

C22H28N2O5 — CID 57398338

IUPACcyclohexylmethyl 6-ethyl-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(C(=O)OC)cc2)NC(=O)N1
InChIInChI=1S/C22H28N2O5/c1-3-17-18(21(26)29-13-14-7-5-4-6-8-14)19(24-22(27)23-17)15-9-11-16(12-10-15)20(25)28-2/h9-12,14,19H,3-8,13H2,1-2H3,(H2,23,24,27)
InChIKeyNSJAOWKXSFDGNL-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.61
Rot. Bonds6

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

cyclohexylmethyl 6-ethyl-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 57398338) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is cyclohexylmethyl 6-ethyl-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 6-ethyl-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID57398338
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namecyclohexylmethyl 6-ethyl-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(C(=O)OC)cc2)NC(=O)N1
InChIInChI=1S/C22H28N2O5/c1-3-17-18(21(26)29-13-14-7-5-4-6-8-14)19(24-22(27)23-17)15-9-11-16(12-10-15)20(25)28-2/h9-12,14,19H,3-8,13H2,1-2H3,(H2,23,24,27)
InChIKeyNSJAOWKXSFDGNL-UHFFFAOYSA-N
XLogP3.61
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cyclohexylmethyl 6-ethyl-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-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-ethyl-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 6-ethyl-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 57398338) is cyclohexylmethyl 6-ethyl-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 6-ethyl-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 6-ethyl-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(C(=O)OC)cc2)NC(=O)N1.
What is the InChIKey of cyclohexylmethyl 6-ethyl-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NSJAOWKXSFDGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-3-17-18(21(26)29-13-14-7-5-4-6-8-14)19(24-22(27)23-17)15-9-11-16(12-10-15)20(25)28-2/h9-12,14,19H,3-8,13H2,1-2H3,(H2,23,24,27).
What are the key properties of cyclohexylmethyl 6-ethyl-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 6-ethyl-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.61, 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-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 57398338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).