3-O-ethyl 5-O-methyl 6-methyl-2-oxo-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate

C34H54N2O6 — CID 59218324

IUPAC3-O-ethyl 5-O-methyl 6-methyl-2-oxo-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OC(C)C)c1C1C(C(=O)OC)=C(C)NC(=O)N1C(=O)OCC
InChIInChI=1S/C34H54N2O6/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-22-27-23-21-24-28(42-25(3)4)30(27)31-29(32(37)40-6)26(5)35-33(38)36(31)34(39)41-8-2/h21,23-25,31H,7-20,22H2,1-6H3,(H,35,38)
InChIKeyKKWXTAKFGIZXNU-UHFFFAOYSA-N
MW586.81 g/mol
LogP8.78
Rot. Bonds19

About 3-O-ethyl 5-O-methyl 6-methyl-2-oxo-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 6-methyl-2-oxo-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate (PubChem CID 59218324) has the molecular formula C34H54N2O6 and a molecular weight of 586.81 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 6-methyl-2-oxo-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 6-methyl-2-oxo-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate
PubChem CID59218324
Molecular FormulaC34H54N2O6
Molecular Weight586.81 g/mol
Exact Mass586.40
IUPAC Name3-O-ethyl 5-O-methyl 6-methyl-2-oxo-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OC(C)C)c1C1C(C(=O)OC)=C(C)NC(=O)N1C(=O)OCC
InChIInChI=1S/C34H54N2O6/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-22-27-23-21-24-28(42-25(3)4)30(27)31-29(32(37)40-6)26(5)35-33(38)36(31)34(39)41-8-2/h21,23-25,31H,7-20,22H2,1-6H3,(H,35,38)
InChIKeyKKWXTAKFGIZXNU-UHFFFAOYSA-N
XLogP8.78
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10032785
3-O-methyl 5-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10462763
3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10371371
ethyl 4-(2-ethoxy-6-pentadecylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10436532
dimethyl 2,6-dimethyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate
CID 10218488
3-O-ethyl 2-O-methyl 4-(2-ethoxy-6-pentadecylphenyl)-5-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-2,3-dicarboxylate
CID 10218782
dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10033167
ethyl (2-heptylphenyl) carbonate
CID 67181360
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid
CID 11765094
5-O-ethyl 3-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11765499
3-O-ethyl 5-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate
CID 10175721

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 6-methyl-2-oxo-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 6-methyl-2-oxo-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate (CID 59218324) is 3-O-ethyl 5-O-methyl 6-methyl-2-oxo-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 6-methyl-2-oxo-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 6-methyl-2-oxo-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate is CCCCCCCCCCCCCCCc1cccc(OC(C)C)c1C1C(C(=O)OC)=C(C)NC(=O)N1C(=O)OCC.
What is the InChIKey of 3-O-ethyl 5-O-methyl 6-methyl-2-oxo-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate?
The InChIKey is KKWXTAKFGIZXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N2O6/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-22-27-23-21-24-28(42-25(3)4)30(27)31-29(32(37)40-6)26(5)35-33(38)36(31)34(39)41-8-2/h21,23-25,31H,7-20,22H2,1-6H3,(H,35,38).
What are the key properties of 3-O-ethyl 5-O-methyl 6-methyl-2-oxo-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 6-methyl-2-oxo-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate has a molecular weight of 586.81 g/mol, XLogP of 8.78, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 6-methyl-2-oxo-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate is sourced from PubChem (CID 59218324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).