cyclohexylmethyl 6-[3-(2-aminopropanoyloxy)phenyl]-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C23H31N3O5 — CID 91085844

IUPACcyclohexylmethyl 6-[3-(2-aminopropanoyloxy)phenyl]-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=NC(=O)NC(c2cccc(OC(=O)C(C)N)c2)C1C(=O)OCC1CCCCC1
InChIInChI=1S/C23H31N3O5/c1-3-18-19(22(28)30-13-15-8-5-4-6-9-15)20(26-23(29)25-18)16-10-7-11-17(12-16)31-21(27)14(2)24/h7,10-12,14-15,19-20H,3-6,8-9,13,24H2,1-2H3,(H,26,29)
InChIKeyIQNKNPWXUOXSTD-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.29
Rot. Bonds7

About cyclohexylmethyl 6-[3-(2-aminopropanoyloxy)phenyl]-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

cyclohexylmethyl 6-[3-(2-aminopropanoyloxy)phenyl]-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91085844) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is cyclohexylmethyl 6-[3-(2-aminopropanoyloxy)phenyl]-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 6-[3-(2-aminopropanoyloxy)phenyl]-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91085844
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Namecyclohexylmethyl 6-[3-(2-aminopropanoyloxy)phenyl]-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=NC(=O)NC(c2cccc(OC(=O)C(C)N)c2)C1C(=O)OCC1CCCCC1
InChIInChI=1S/C23H31N3O5/c1-3-18-19(22(28)30-13-15-8-5-4-6-9-15)20(26-23(29)25-18)16-10-7-11-17(12-16)31-21(27)14(2)24/h7,10-12,14-15,19-20H,3-6,8-9,13,24H2,1-2H3,(H,26,29)
InChIKeyIQNKNPWXUOXSTD-UHFFFAOYSA-N
XLogP3.29
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyclohexylmethyl 4-ethyl-6-[3-(methylamino)phenyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90693852
cyclohexylmethyl 6-(4-aminophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91592333
cyclohexylmethyl 6-(4-amino-3,5-dichlorophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91511739
cyclohexylmethyl 6-(3-chloro-4-nitrophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90859095
cyclohexylmethyl 4-(2-hydroxyethyl)-6-(3-hydroxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90983294
(2-oxo-2-piperidin-1-ylethyl) 4-ethyl-6-(3-methylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91356365
cyclohexylmethyl 6-(3-aminophenyl)-4-cyclopropyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91608188
cyclohexylmethyl 6-(3-hydroxyphenyl)-2-oxo-4-prop-1-ynyl-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90813707
cyclopentyl 4-ethyl-6-(3-hydroxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91110319
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
6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid
CID 91497145

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 6-[3-(2-aminopropanoyloxy)phenyl]-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 6-[3-(2-aminopropanoyloxy)phenyl]-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91085844) is cyclohexylmethyl 6-[3-(2-aminopropanoyloxy)phenyl]-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 6-[3-(2-aminopropanoyloxy)phenyl]-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 6-[3-(2-aminopropanoyloxy)phenyl]-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCC1=NC(=O)NC(c2cccc(OC(=O)C(C)N)c2)C1C(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl 6-[3-(2-aminopropanoyloxy)phenyl]-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IQNKNPWXUOXSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-3-18-19(22(28)30-13-15-8-5-4-6-9-15)20(26-23(29)25-18)16-10-7-11-17(12-16)31-21(27)14(2)24/h7,10-12,14-15,19-20H,3-6,8-9,13,24H2,1-2H3,(H,26,29).
What are the key properties of cyclohexylmethyl 6-[3-(2-aminopropanoyloxy)phenyl]-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 6-[3-(2-aminopropanoyloxy)phenyl]-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 6-[3-(2-aminopropanoyloxy)phenyl]-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91085844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).