tert-butyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanoate

C14H22N2O4 — CID 135026684

IUPACtert-butyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanoate
SMILESCC(Cc1cn(C)c(=O)n(C)c1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O4/c1-9(12(18)20-14(2,3)4)7-10-8-15(5)13(19)16(6)11(10)17/h8-9H,7H2,1-6H3
InChIKeyOLRGJNADXAFXEL-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.60
Rot. Bonds3

About tert-butyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanoate

tert-butyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanoate (PubChem CID 135026684) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanoate
PubChem CID135026684
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nametert-butyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanoate
SMILESCC(Cc1cn(C)c(=O)n(C)c1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O4/c1-9(12(18)20-14(2,3)4)7-10-8-15(5)13(19)16(6)11(10)17/h8-9H,7H2,1-6H3
InChIKeyOLRGJNADXAFXEL-UHFFFAOYSA-N
XLogP0.60
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanoate?
The IUPAC name of tert-butyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanoate (CID 135026684) is tert-butyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanoate.
What is the SMILES notation for tert-butyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanoate?
The canonical SMILES for tert-butyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanoate is CC(Cc1cn(C)c(=O)n(C)c1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanoate?
The InChIKey is OLRGJNADXAFXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-9(12(18)20-14(2,3)4)7-10-8-15(5)13(19)16(6)11(10)17/h8-9H,7H2,1-6H3.
What are the key properties of tert-butyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanoate?
tert-butyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanoate has a molecular weight of 282.34 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanoate is sourced from PubChem (CID 135026684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).