methyl 6-(3,4-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C14H16N2O5 — CID 2830429

IUPACmethyl 6-(3,4-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(O)c(O)c1
InChIInChI=1S/C14H16N2O5/c1-7-11(13(19)21-3)12(15-14(20)16(7)2)8-4-5-9(17)10(18)6-8/h4-6,12,17-18H,1-3H3,(H,15,20)
InChIKeyGMMOPAXUOVDKQZ-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.24
Rot. Bonds2

About methyl 6-(3,4-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl 6-(3,4-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2830429) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 6-(3,4-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,4-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2830429
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namemethyl 6-(3,4-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(O)c(O)c1
InChIInChI=1S/C14H16N2O5/c1-7-11(13(19)21-3)12(15-14(20)16(7)2)8-4-5-9(17)10(18)6-8/h4-6,12,17-18H,1-3H3,(H,15,20)
InChIKeyGMMOPAXUOVDKQZ-UHFFFAOYSA-N
XLogP1.24
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 704720
methyl (6S)-6-(3,4-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 748022
methyl (6R)-3,4-dimethyl-6-naphthalen-2-yl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8862720
methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2855527
methyl (6S)-6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 803222
methyl (6S)-6-(3-bromo-4,5-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1310348
methyl (6S)-6-(4-ethylphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41119288
methyl (6R)-6-(3,4-diethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 838262
methyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3255587
methyl 6-(2-chloro-3-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2940587
propan-2-yl (6S)-6-(3-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2321983
methyl (6R)-6-(2,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449396

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,4-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(3,4-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 2830429) is methyl 6-(3,4-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(3,4-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(3,4-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(O)c(O)c1.
What is the InChIKey of methyl 6-(3,4-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is GMMOPAXUOVDKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-7-11(13(19)21-3)12(15-14(20)16(7)2)8-4-5-9(17)10(18)6-8/h4-6,12,17-18H,1-3H3,(H,15,20).
What are the key properties of methyl 6-(3,4-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-(3,4-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 1.24, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,4-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2830429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).