tert-butyl 3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoate

C12H17BrN2O3 — CID 116662742

IUPACtert-butyl 3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoate
SMILESCc1ncc(Br)c(=O)n1CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H17BrN2O3/c1-8-14-7-9(13)11(17)15(8)6-5-10(16)18-12(2,3)4/h7H,5-6H2,1-4H3
InChIKeyPCZHZZUBWOGFPK-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.05
Rot. Bonds3

About tert-butyl 3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoate

tert-butyl 3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoate (PubChem CID 116662742) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoate
PubChem CID116662742
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Nametert-butyl 3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoate
SMILESCc1ncc(Br)c(=O)n1CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H17BrN2O3/c1-8-14-7-9(13)11(17)15(8)6-5-10(16)18-12(2,3)4/h7H,5-6H2,1-4H3
InChIKeyPCZHZZUBWOGFPK-UHFFFAOYSA-N
XLogP2.05
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanamide
CID 66310297
methyl 4-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)butanoate
CID 66308577
5-bromo-3-[2-(tert-butylamino)ethyl]-2-methylpyrimidin-4-one
CID 66310310
methyl 3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoate
CID 79629671
tert-butyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate
CID 170789936
5-bromo-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylpyrimidin-4-one
CID 104565670
5-bromo-2-methyl-3-(9-sulfanylnonyl)pyrimidin-4-one
CID 105344641
5-bromo-3-(3-bromo-2,2-dimethylpropyl)-2-methylpyrimidin-4-one
CID 66309002
tert-butyl 2-(5-bromo-6-oxo-2-thiophen-2-ylpyrimidin-1-yl)acetate
CID 11187859
tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate
CID 11339734
tert-butyl 3-(5-bromo-4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate
CID 116662769
ethyl 3-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)propanoate
CID 66341133

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoate?
The IUPAC name of tert-butyl 3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoate (CID 116662742) is tert-butyl 3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoate?
The canonical SMILES for tert-butyl 3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoate is Cc1ncc(Br)c(=O)n1CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoate?
The InChIKey is PCZHZZUBWOGFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-8-14-7-9(13)11(17)15(8)6-5-10(16)18-12(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoate?
tert-butyl 3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoate has a molecular weight of 317.18 g/mol, XLogP of 2.05, 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-2-methyl-6-oxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 116662742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).