tert-butyl 3-(5-bromo-4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate

C13H19BrN2O3 — CID 116662769

IUPACtert-butyl 3-(5-bromo-4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate
SMILESCc1nc(=O)n(CCC(=O)OC(C)(C)C)c(C)c1Br
InChIInChI=1S/C13H19BrN2O3/c1-8-11(14)9(2)16(12(18)15-8)7-6-10(17)19-13(3,4)5/h6-7H2,1-5H3
InChIKeyBFSOBRMUEVOJKO-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.35
Rot. Bonds3

About tert-butyl 3-(5-bromo-4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate

tert-butyl 3-(5-bromo-4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate (PubChem CID 116662769) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate
PubChem CID116662769
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Nametert-butyl 3-(5-bromo-4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate
SMILESCc1nc(=O)n(CCC(=O)OC(C)(C)C)c(C)c1Br
InChIInChI=1S/C13H19BrN2O3/c1-8-11(14)9(2)16(12(18)15-8)7-6-10(17)19-13(3,4)5/h6-7H2,1-5H3
InChIKeyBFSOBRMUEVOJKO-UHFFFAOYSA-N
XLogP2.35
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoate
CID 116662742
tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate
CID 176986802
tert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate
CID 10889691
5-bromo-4,6-dimethyl-1-pent-3-ynylpyrimidin-2-one
CID 104808293
5-bromo-1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one
CID 112560430
tert-butyl 3-(3-ethyl-2,6-dioxopyrimidin-1-yl)propanoate
CID 116662713
tert-butyl 3-(5-methylpyrazol-1-yl)propanoate
CID 116662728
tert-butyl 3-(4-oxo-1-pyridinyl)propanoate
CID 116662692
tert-butyl 3-[2-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 123132050
ditert-butyl pentanedioate
CID 3016405
tert-butyl 3-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate
CID 116662774
1-[(3-amino-2-fluorophenyl)methyl]-5-bromo-4,6-dimethylpyrimidin-2-one
CID 107347742

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate?
The IUPAC name of tert-butyl 3-(5-bromo-4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate (CID 116662769) is tert-butyl 3-(5-bromo-4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(5-bromo-4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate?
The canonical SMILES for tert-butyl 3-(5-bromo-4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate is Cc1nc(=O)n(CCC(=O)OC(C)(C)C)c(C)c1Br.
What is the InChIKey of tert-butyl 3-(5-bromo-4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate?
The InChIKey is BFSOBRMUEVOJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-8-11(14)9(2)16(12(18)15-8)7-6-10(17)19-13(3,4)5/h6-7H2,1-5H3.
What are the key properties of tert-butyl 3-(5-bromo-4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate?
tert-butyl 3-(5-bromo-4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate has a molecular weight of 331.21 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 116662769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).