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

C20H20N2O5 — CID 21237074

IUPACmethyl 6-(2-acetyloxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)NC1c1c(OC(C)=O)ccc2ccccc12
InChIInChI=1S/C20H20N2O5/c1-11-16(19(24)26-4)18(21-20(25)22(11)3)17-14-8-6-5-7-13(14)9-10-15(17)27-12(2)23/h5-10,18H,1-4H3,(H,21,25)
InChIKeyGSNJEBZUVYMTTB-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.91
Rot. Bonds3

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

methyl 6-(2-acetyloxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 21237074) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl 6-(2-acetyloxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-acetyloxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID21237074
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Namemethyl 6-(2-acetyloxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)NC1c1c(OC(C)=O)ccc2ccccc12
InChIInChI=1S/C20H20N2O5/c1-11-16(19(24)26-4)18(21-20(25)22(11)3)17-14-8-6-5-7-13(14)9-10-15(17)27-12(2)23/h5-10,18H,1-4H3,(H,21,25)
InChIKeyGSNJEBZUVYMTTB-UHFFFAOYSA-N
XLogP2.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[2-[2-[1-(5-methoxycarbonyl-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-6-yl)naphthalen-2-yl]oxyethoxy]naphthalen-1-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 21235543
methyl 6-(2-acetyloxynaphthalen-1-yl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3428177
methyl (6R)-3,4-dimethyl-6-naphthalen-2-yl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8862720
methyl 6-[2-[[2-(5-methoxycarbonyl-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 21235456
ethyl (4S)-4-(2-acetyloxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1102744
methyl 6-(2-iodophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 603381
methyl (6S)-6-(3,4-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 748022
[1-(6-methyl-5-nitro-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl] acetate
CID 21237072
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
ethyl (6R)-3,4-dimethyl-6-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 27646179
methyl (6S)-6-(2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 752610

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-acetyloxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(2-acetyloxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 21237074) is methyl 6-(2-acetyloxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(2-acetyloxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(2-acetyloxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=O)NC1c1c(OC(C)=O)ccc2ccccc12.
What is the InChIKey of methyl 6-(2-acetyloxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is GSNJEBZUVYMTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-11-16(19(24)26-4)18(21-20(25)22(11)3)17-14-8-6-5-7-13(14)9-10-15(17)27-12(2)23/h5-10,18H,1-4H3,(H,21,25).
What are the key properties of methyl 6-(2-acetyloxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-(2-acetyloxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-acetyloxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 21237074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).