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

C25H34N2O6 — CID 68641623

IUPACcyclohexylmethyl 4-(3-butoxycarbonyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCOC(=O)Oc1cccc(C2NC(=O)NC(CC)=C2C(=O)OCC2CCCCC2)c1
InChIInChI=1S/C25H34N2O6/c1-3-5-14-31-25(30)33-19-13-9-12-18(15-19)22-21(20(4-2)26-24(29)27-22)23(28)32-16-17-10-7-6-8-11-17/h9,12-13,15,17,22H,3-8,10-11,14,16H2,1-2H3,(H2,26,27,29)
InChIKeyPLFBXSWEKUXYQN-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.14
Rot. Bonds9

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

cyclohexylmethyl 4-(3-butoxycarbonyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 68641623) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is cyclohexylmethyl 4-(3-butoxycarbonyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 4-(3-butoxycarbonyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID68641623
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Namecyclohexylmethyl 4-(3-butoxycarbonyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCOC(=O)Oc1cccc(C2NC(=O)NC(CC)=C2C(=O)OCC2CCCCC2)c1
InChIInChI=1S/C25H34N2O6/c1-3-5-14-31-25(30)33-19-13-9-12-18(15-19)22-21(20(4-2)26-24(29)27-22)23(28)32-16-17-10-7-6-8-11-17/h9,12-13,15,17,22H,3-8,10-11,14,16H2,1-2H3,(H2,26,27,29)
InChIKeyPLFBXSWEKUXYQN-UHFFFAOYSA-N
XLogP5.14
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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 6-ethyl-4-(3-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46194202
cyclohexylmethyl 6-ethyl-4-(3-hydroxy-4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71588045
cyclohexylmethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855594
cyclohexylmethyl 4-(3-acetyloxy-4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71588037
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
butyl 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855878
ethyl 6-ethyl-4-[3-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845159

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-(3-butoxycarbonyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 4-(3-butoxycarbonyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 68641623) is cyclohexylmethyl 4-(3-butoxycarbonyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 4-(3-butoxycarbonyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 4-(3-butoxycarbonyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCOC(=O)Oc1cccc(C2NC(=O)NC(CC)=C2C(=O)OCC2CCCCC2)c1.
What is the InChIKey of cyclohexylmethyl 4-(3-butoxycarbonyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PLFBXSWEKUXYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-3-5-14-31-25(30)33-19-13-9-12-18(15-19)22-21(20(4-2)26-24(29)27-22)23(28)32-16-17-10-7-6-8-11-17/h9,12-13,15,17,22H,3-8,10-11,14,16H2,1-2H3,(H2,26,27,29).
What are the key properties of cyclohexylmethyl 4-(3-butoxycarbonyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 4-(3-butoxycarbonyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-(3-butoxycarbonyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 68641623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).