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

C22H27ClN2O5 — CID 71588037

IUPACcyclohexylmethyl 4-(3-acetyloxy-4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(Cl)c(OC(C)=O)c2)NC(=O)N1
InChIInChI=1S/C22H27ClN2O5/c1-3-17-19(21(27)29-12-14-7-5-4-6-8-14)20(25-22(28)24-17)15-9-10-16(23)18(11-15)30-13(2)26/h9-11,14,20H,3-8,12H2,1-2H3,(H2,24,25,28)
InChIKeyHJAIOWMDFAKRJX-UHFFFAOYSA-N
MW434.92 g/mol
LogP4.41
Rot. Bonds6

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

cyclohexylmethyl 4-(3-acetyloxy-4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 71588037) has the molecular formula C22H27ClN2O5 and a molecular weight of 434.92 g/mol. Its IUPAC name is cyclohexylmethyl 4-(3-acetyloxy-4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 4-(3-acetyloxy-4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID71588037
Molecular FormulaC22H27ClN2O5
Molecular Weight434.92 g/mol
Exact Mass434.16
IUPAC Namecyclohexylmethyl 4-(3-acetyloxy-4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(Cl)c(OC(C)=O)c2)NC(=O)N1
InChIInChI=1S/C22H27ClN2O5/c1-3-17-19(21(27)29-12-14-7-5-4-6-8-14)20(25-22(28)24-17)15-9-10-16(23)18(11-15)30-13(2)26/h9-11,14,20H,3-8,12H2,1-2H3,(H2,24,25,28)
InChIKeyHJAIOWMDFAKRJX-UHFFFAOYSA-N
XLogP4.41
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

cyclohexylmethyl 4-(3-chloro-4-nitrophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68627799
cyclohexylmethyl 6-ethyl-4-(3-hydroxy-4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71588045
cyclohexylmethyl 6-ethyl-4-(3-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46194202
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 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 (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1007272
ethyl 4-(3-chloro-4,5-diethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845089
cyclohexylmethyl (4R)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1068633
ethyl 4-(4-cyclohexyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844066
propan-2-yl 4-(3-chloro-4-propan-2-yloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843877

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-(3-acetyloxy-4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 4-(3-acetyloxy-4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 71588037) is cyclohexylmethyl 4-(3-acetyloxy-4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 4-(3-acetyloxy-4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 4-(3-acetyloxy-4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(Cl)c(OC(C)=O)c2)NC(=O)N1.
What is the InChIKey of cyclohexylmethyl 4-(3-acetyloxy-4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HJAIOWMDFAKRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5/c1-3-17-19(21(27)29-12-14-7-5-4-6-8-14)20(25-22(28)24-17)15-9-10-16(23)18(11-15)30-13(2)26/h9-11,14,20H,3-8,12H2,1-2H3,(H2,24,25,28).
What are the key properties of cyclohexylmethyl 4-(3-acetyloxy-4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 4-(3-acetyloxy-4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 434.92 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-(3-acetyloxy-4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 71588037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).