benzyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H20N2O5 — CID 2855847

IUPACbenzyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)ccc1O
InChIInChI=1S/C20H20N2O5/c1-12-17(19(24)27-11-13-6-4-3-5-7-13)18(22-20(25)21-12)14-8-9-15(23)16(10-14)26-2/h3-10,18,23H,11H2,1-2H3,(H2,21,22,25)
InChIKeyMDAFSWRNBQNJQH-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.77
Rot. Bonds5

About benzyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855847) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is benzyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855847
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Namebenzyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)ccc1O
InChIInChI=1S/C20H20N2O5/c1-12-17(19(24)27-11-13-6-4-3-5-7-13)18(22-20(25)21-12)14-8-9-15(23)16(10-14)26-2/h3-10,18,23H,11H2,1-2H3,(H2,21,22,25)
InChIKeyMDAFSWRNBQNJQH-UHFFFAOYSA-N
XLogP2.77
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Cyclohexylmethyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854758
Cyclohexylmethyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855319
Ethyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 493411
4-(4-HO-PH)-6-ME-2-Oxo-1,2,3,4-4H-pyrimidine-5-carboxylic acid ethyl ester
CID 2787515
[(Z,7R)-18-[(4-hydroxy-3-methoxyphenyl)methylamino]-18-oxooctadec-9-en-7-yl] acetate
CID 44348331
Ethyl 4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2-oxo-6-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3244421
Ethyl 4-(1,3-benzodioxol-5-yl)-6-(chloromethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3122681
Cyclohexyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855382
Prop-2-en-1-yl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3089396
5-Acetyl-6-(4-hydroxy-3-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine
CID 3732683
4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid 1,3-benzodioxol-5-ylmethyl ester
CID 645210
Ethyl 1,2,3,4-tetrahydro-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-5-pyrimidinecarboxylate
CID 2863237

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855847) is benzyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)ccc1O.
What is the InChIKey of benzyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MDAFSWRNBQNJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-12-17(19(24)27-11-13-6-4-3-5-7-13)18(22-20(25)21-12)14-8-9-15(23)16(10-14)26-2/h3-10,18,23H,11H2,1-2H3,(H2,21,22,25).
What are the key properties of benzyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).