methyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C20H20N2O3 — CID 5200820

IUPACmethyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccccc1
InChIInChI=1S/C20H20N2O3/c1-14-17(19(23)25-2)18(16-11-7-4-8-12-16)21-20(24)22(14)13-15-9-5-3-6-10-15/h3-12,18H,13H2,1-2H3,(H,21,24)
InChIKeyTYKAAFSIYGTIHI-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.40
Rot. Bonds4

About methyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

methyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 5200820) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID5200820
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namemethyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccccc1
InChIInChI=1S/C20H20N2O3/c1-14-17(19(23)25-2)18(16-11-7-4-8-12-16)21-20(24)22(14)13-15-9-5-3-6-10-15/h3-12,18H,13H2,1-2H3,(H,21,24)
InChIKeyTYKAAFSIYGTIHI-UHFFFAOYSA-N
XLogP3.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 5200820) is methyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccccc1.
What is the InChIKey of methyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is TYKAAFSIYGTIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-14-17(19(23)25-2)18(16-11-7-4-8-12-16)21-20(24)22(14)13-15-9-5-3-6-10-15/h3-12,18H,13H2,1-2H3,(H,21,24).
What are the key properties of methyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5200820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).