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

C20H22N2O4 — CID 57398337

IUPACcyclohexylmethyl 6-ethynyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC#CC1=C(C(=O)OCC2CCCCC2)C(c2cccc(O)c2)NC(=O)N1
InChIInChI=1S/C20H22N2O4/c1-2-16-17(19(24)26-12-13-7-4-3-5-8-13)18(22-20(25)21-16)14-9-6-10-15(23)11-14/h1,6,9-11,13,18,23H,3-5,7-8,12H2,(H2,21,22,25)
InChIKeyAFYXSBJPSDJWHD-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.76
Rot. Bonds4

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

cyclohexylmethyl 6-ethynyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 57398337) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is cyclohexylmethyl 6-ethynyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 6-ethynyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID57398337
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namecyclohexylmethyl 6-ethynyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC#CC1=C(C(=O)OCC2CCCCC2)C(c2cccc(O)c2)NC(=O)N1
InChIInChI=1S/C20H22N2O4/c1-2-16-17(19(24)26-12-13-7-4-3-5-8-13)18(22-20(25)21-16)14-9-6-10-15(23)11-14/h1,6,9-11,13,18,23H,3-5,7-8,12H2,(H2,21,22,25)
InChIKeyAFYXSBJPSDJWHD-UHFFFAOYSA-N
XLogP2.76
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexylmethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855594
cyclohexylmethyl 6-(2-iodosulfanylethynyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 143979858
cyclohexylmethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1007272
cyclohexylmethyl 3-benzyl-6-(3-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate;ethane
CID 143979794
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
propyl (4R)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93488798
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 6-(3-hydroxyphenyl)-2-oxo-4-prop-1-ynyl-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90813707
cyclohexylmethyl (4R)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1068633
cyclohexylmethyl 4-(2-hydroxyethyl)-6-(3-hydroxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90983294

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 6-ethynyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 6-ethynyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 57398337) is cyclohexylmethyl 6-ethynyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 6-ethynyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 6-ethynyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is C#CC1=C(C(=O)OCC2CCCCC2)C(c2cccc(O)c2)NC(=O)N1.
What is the InChIKey of cyclohexylmethyl 6-ethynyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AFYXSBJPSDJWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-2-16-17(19(24)26-12-13-7-4-3-5-8-13)18(22-20(25)21-16)14-9-6-10-15(23)11-14/h1,6,9-11,13,18,23H,3-5,7-8,12H2,(H2,21,22,25).
What are the key properties of cyclohexylmethyl 6-ethynyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 6-ethynyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 6-ethynyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 57398337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).