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

C22H28N2O5 — CID 46194202

IUPACcyclohexylmethyl 6-ethyl-4-(3-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2cccc(C(=O)OC)c2)NC(=O)N1
InChIInChI=1S/C22H28N2O5/c1-3-17-18(21(26)29-13-14-8-5-4-6-9-14)19(24-22(27)23-17)15-10-7-11-16(12-15)20(25)28-2/h7,10-12,14,19H,3-6,8-9,13H2,1-2H3,(H2,23,24,27)
InChIKeyIKSRLKKUDPMYQF-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.61
Rot. Bonds6

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

cyclohexylmethyl 6-ethyl-4-(3-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46194202) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is cyclohexylmethyl 6-ethyl-4-(3-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 6-ethyl-4-(3-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46194202
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namecyclohexylmethyl 6-ethyl-4-(3-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2cccc(C(=O)OC)c2)NC(=O)N1
InChIInChI=1S/C22H28N2O5/c1-3-17-18(21(26)29-13-14-8-5-4-6-9-14)19(24-22(27)23-17)15-10-7-11-16(12-15)20(25)28-2/h7,10-12,14,19H,3-6,8-9,13H2,1-2H3,(H2,23,24,27)
InChIKeyIKSRLKKUDPMYQF-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

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Related Compounds

cyclohexylmethyl (4S)-4-(3-benzoyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46194070
cyclohexylmethyl 4-(3-butoxycarbonyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68641623
cyclohexylmethyl 6-ethyl-4-(3-hydroxy-4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71588045
cyclohexylmethyl 4-(3-acetyloxy-4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71588037
cyclohexylmethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855594
cyclohexylmethyl 4-(3-chloro-4-nitrophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68627799
cyclohexylmethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1007272
cyclohexylmethyl 4-[4-(5-aminopentylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68626449
cyclohexylmethyl 4-[4-(5-aminopentylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride
CID 68626448
cyclohexylmethyl 6-ethynyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57398337
methyl 4-(4-benzoyloxy-3-methoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846253
methyl 6-ethyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10755910

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 6-ethyl-4-(3-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 6-ethyl-4-(3-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46194202) is cyclohexylmethyl 6-ethyl-4-(3-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 6-ethyl-4-(3-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 6-ethyl-4-(3-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OCC2CCCCC2)C(c2cccc(C(=O)OC)c2)NC(=O)N1.
What is the InChIKey of cyclohexylmethyl 6-ethyl-4-(3-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IKSRLKKUDPMYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-3-17-18(21(26)29-13-14-8-5-4-6-9-14)19(24-22(27)23-17)15-10-7-11-16(12-15)20(25)28-2/h7,10-12,14,19H,3-6,8-9,13H2,1-2H3,(H2,23,24,27).
What are the key properties of cyclohexylmethyl 6-ethyl-4-(3-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 6-ethyl-4-(3-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-(3-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46194202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).