dimethyl 2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate

C21H21NO5 — CID 614144

IUPACdimethyl 2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(c2c(O)ccc3ccccc23)C(C(=O)OC)=C1C
InChIInChI=1S/C21H21NO5/c1-11-16(20(24)26-3)12(2)22-19(17(11)21(25)27-4)18-14-8-6-5-7-13(14)9-10-15(18)23/h5-10,19,22-23H,1-4H3
InChIKeyCEQKYXRUKRQKBZ-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.13
Rot. Bonds3

About dimethyl 2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate

dimethyl 2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate (PubChem CID 614144) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is dimethyl 2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate
PubChem CID614144
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namedimethyl 2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(c2c(O)ccc3ccccc23)C(C(=O)OC)=C1C
InChIInChI=1S/C21H21NO5/c1-11-16(20(24)26-3)12(2)22-19(17(11)21(25)27-4)18-14-8-6-5-7-13(14)9-10-15(18)23/h5-10,19,22-23H,1-4H3
InChIKeyCEQKYXRUKRQKBZ-UHFFFAOYSA-N
XLogP3.13
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

Methyl 6-(2-methoxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3643975
Ethyl 4-(2-hydroxynaphthalen-1-yl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 4261520
Methyl 6-(2-methoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4180074
Ethyl 4-(2-methoxy-1-naphthyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2831280
Methyl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2830430
4-(2-Hydroxy-naphthalen-1-yl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 2830431
2-methoxyethyl 4-(2-ethoxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4605044
Ethyl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2830432
Isopropyl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2830433
4-(2-Methoxy-naphthalen-1-yl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
CID 2830172
Isopropyl 1-benzyl-4-(2-methoxynaphthalen-1-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 4346693
Ethyl 4-(2,7-dimethoxynaphthalen-1-yl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2885127

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate (CID 614144) is dimethyl 2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(c2c(O)ccc3ccccc23)C(C(=O)OC)=C1C.
What is the InChIKey of dimethyl 2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CEQKYXRUKRQKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-11-16(20(24)26-3)12(2)22-19(17(11)21(25)27-4)18-14-8-6-5-7-13(14)9-10-15(18)23/h5-10,19,22-23H,1-4H3.
What are the key properties of dimethyl 2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate?
dimethyl 2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 614144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).