tert-butyl 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate

C12H17BrN2O3 — CID 66339581

IUPACtert-butyl 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate
SMILESCc1ncn(C(C)C(=O)OC(C)(C)C)c(=O)c1Br
InChIInChI=1S/C12H17BrN2O3/c1-7-9(13)10(16)15(6-14-7)8(2)11(17)18-12(3,4)5/h6,8H,1-5H3
InChIKeyPPCASPQXBMKDFO-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.22
Rot. Bonds2

About tert-butyl 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate

tert-butyl 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate (PubChem CID 66339581) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate
PubChem CID66339581
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Nametert-butyl 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate
SMILESCc1ncn(C(C)C(=O)OC(C)(C)C)c(=O)c1Br
InChIInChI=1S/C12H17BrN2O3/c1-7-9(13)10(16)15(6-14-7)8(2)11(17)18-12(3,4)5/h6,8H,1-5H3
InChIKeyPPCASPQXBMKDFO-UHFFFAOYSA-N
XLogP2.22
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate?
The IUPAC name of tert-butyl 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate (CID 66339581) is tert-butyl 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate?
The canonical SMILES for tert-butyl 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate is Cc1ncn(C(C)C(=O)OC(C)(C)C)c(=O)c1Br.
What is the InChIKey of tert-butyl 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate?
The InChIKey is PPCASPQXBMKDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-7-9(13)10(16)15(6-14-7)8(2)11(17)18-12(3,4)5/h6,8H,1-5H3.
What are the key properties of tert-butyl 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate?
tert-butyl 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate has a molecular weight of 317.18 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 66339581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).