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

C20H26N2O5 — CID 90983294

IUPACcyclohexylmethyl 4-(2-hydroxyethyl)-6-(3-hydroxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESO=C1N=C(CCO)C(C(=O)OCC2CCCCC2)C(c2cccc(O)c2)N1
InChIInChI=1S/C20H26N2O5/c23-10-9-16-17(19(25)27-12-13-5-2-1-3-6-13)18(22-20(26)21-16)14-7-4-8-15(24)11-14/h4,7-8,11,13,17-18,23-24H,1-3,5-6,9-10,12H2,(H,22,26)
InChIKeyNPWGJFHILSNFIG-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.72
Rot. Bonds6

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

cyclohexylmethyl 4-(2-hydroxyethyl)-6-(3-hydroxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 90983294) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is cyclohexylmethyl 4-(2-hydroxyethyl)-6-(3-hydroxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 4-(2-hydroxyethyl)-6-(3-hydroxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID90983294
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Namecyclohexylmethyl 4-(2-hydroxyethyl)-6-(3-hydroxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESO=C1N=C(CCO)C(C(=O)OCC2CCCCC2)C(c2cccc(O)c2)N1
InChIInChI=1S/C20H26N2O5/c23-10-9-16-17(19(25)27-12-13-5-2-1-3-6-13)18(22-20(26)21-16)14-7-4-8-15(24)11-14/h4,7-8,11,13,17-18,23-24H,1-3,5-6,9-10,12H2,(H,22,26)
InChIKeyNPWGJFHILSNFIG-UHFFFAOYSA-N
XLogP2.72
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexylmethyl 6-(3-hydroxyphenyl)-2-oxo-4-prop-1-ynyl-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90813707
cyclohexylmethyl 4-ethyl-6-[3-(methylamino)phenyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90693852
cyclohexylmethyl 6-[3-(2-aminopropanoyloxy)phenyl]-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91085844
cyclohexylmethyl 6-(3-aminophenyl)-4-cyclopropyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91608188
cyclopentyl 4-ethyl-6-(3-hydroxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91110319
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 6-ethynyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57398337
(2-oxo-2-piperidin-1-ylethyl) 4-ethyl-6-(3-methylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91356365
cyclohexylmethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921371
benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91344022

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-(2-hydroxyethyl)-6-(3-hydroxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 4-(2-hydroxyethyl)-6-(3-hydroxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 90983294) is cyclohexylmethyl 4-(2-hydroxyethyl)-6-(3-hydroxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 4-(2-hydroxyethyl)-6-(3-hydroxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 4-(2-hydroxyethyl)-6-(3-hydroxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is O=C1N=C(CCO)C(C(=O)OCC2CCCCC2)C(c2cccc(O)c2)N1.
What is the InChIKey of cyclohexylmethyl 4-(2-hydroxyethyl)-6-(3-hydroxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NPWGJFHILSNFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c23-10-9-16-17(19(25)27-12-13-5-2-1-3-6-13)18(22-20(26)21-16)14-7-4-8-15(24)11-14/h4,7-8,11,13,17-18,23-24H,1-3,5-6,9-10,12H2,(H,22,26).
What are the key properties of cyclohexylmethyl 4-(2-hydroxyethyl)-6-(3-hydroxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 4-(2-hydroxyethyl)-6-(3-hydroxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-(2-hydroxyethyl)-6-(3-hydroxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90983294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).