methyl 3-acetyl-6-methyl-4-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C16H18N2O4 — CID 4640872

IUPACmethyl 3-acetyl-6-methyl-4-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1ccc(C)cc1
InChIInChI=1S/C16H18N2O4/c1-9-5-7-12(8-6-9)14-13(15(20)22-4)10(2)17-16(21)18(14)11(3)19/h5-8,14H,1-4H3,(H,17,21)
InChIKeyWQSKZUWNHFRRTP-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.05
Rot. Bonds2

About methyl 3-acetyl-6-methyl-4-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 3-acetyl-6-methyl-4-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 4640872) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 3-acetyl-6-methyl-4-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-6-methyl-4-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID4640872
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl 3-acetyl-6-methyl-4-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1ccc(C)cc1
InChIInChI=1S/C16H18N2O4/c1-9-5-7-12(8-6-9)14-13(15(20)22-4)10(2)17-16(21)18(14)11(3)19/h5-8,14H,1-4H3,(H,17,21)
InChIKeyWQSKZUWNHFRRTP-UHFFFAOYSA-N
XLogP2.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-6-methyl-4-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-acetyl-6-methyl-4-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 4640872) is methyl 3-acetyl-6-methyl-4-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-acetyl-6-methyl-4-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-acetyl-6-methyl-4-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1ccc(C)cc1.
What is the InChIKey of methyl 3-acetyl-6-methyl-4-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is WQSKZUWNHFRRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-9-5-7-12(8-6-9)14-13(15(20)22-4)10(2)17-16(21)18(14)11(3)19/h5-8,14H,1-4H3,(H,17,21).
What are the key properties of methyl 3-acetyl-6-methyl-4-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl 3-acetyl-6-methyl-4-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-6-methyl-4-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4640872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).