(4-methylphenyl)methyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H26N2O6 — CID 2855414

IUPAC(4-methylphenyl)methyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C23H26N2O6/c1-13-6-8-15(9-7-13)12-31-22(26)19-14(2)24-23(27)25-20(19)16-10-17(28-3)21(30-5)18(11-16)29-4/h6-11,20H,12H2,1-5H3,(H2,24,25,27)
InChIKeyLKQSNKKEJXQHMZ-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.39
Rot. Bonds7

About (4-methylphenyl)methyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

(4-methylphenyl)methyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855414) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is (4-methylphenyl)methyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855414
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name(4-methylphenyl)methyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C23H26N2O6/c1-13-6-8-15(9-7-13)12-31-22(26)19-14(2)24-23(27)25-20(19)16-10-17(28-3)21(30-5)18(11-16)29-4/h6-11,20H,12H2,1-5H3,(H2,24,25,27)
InChIKeyLKQSNKKEJXQHMZ-UHFFFAOYSA-N
XLogP3.39
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855414) is (4-methylphenyl)methyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of (4-methylphenyl)methyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LKQSNKKEJXQHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-13-6-8-15(9-7-13)12-31-22(26)19-14(2)24-23(27)25-20(19)16-10-17(28-3)21(30-5)18(11-16)29-4/h6-11,20H,12H2,1-5H3,(H2,24,25,27).
What are the key properties of (4-methylphenyl)methyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
(4-methylphenyl)methyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).