tert-butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate

C12H17BrN2O4 — CID 170790331

IUPACtert-butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate
SMILESCOCc1ncc(Br)c(=O)n1CC(=O)OC(C)(C)C
InChIInChI=1S/C12H17BrN2O4/c1-12(2,3)19-10(16)6-15-9(7-18-4)14-5-8(13)11(15)17/h5H,6-7H2,1-4H3
InChIKeyNMHUXUDACXIELY-UHFFFAOYSA-N
MW333.18 g/mol
LogP1.49
Rot. Bonds4

About tert-butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate

tert-butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate (PubChem CID 170790331) has the molecular formula C12H17BrN2O4 and a molecular weight of 333.18 g/mol. Its IUPAC name is tert-butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate
PubChem CID170790331
Molecular FormulaC12H17BrN2O4
Molecular Weight333.18 g/mol
Exact Mass332.04
IUPAC Nametert-butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate
SMILESCOCc1ncc(Br)c(=O)n1CC(=O)OC(C)(C)C
InChIInChI=1S/C12H17BrN2O4/c1-12(2,3)19-10(16)6-15-9(7-18-4)14-5-8(13)11(15)17/h5H,6-7H2,1-4H3
InChIKeyNMHUXUDACXIELY-UHFFFAOYSA-N
XLogP1.49
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)-2-fluoroacetate
CID 81298303
Ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate
CID 66309540
Butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate
CID 175993624
Tert-butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate
CID 176891329
Tert-butyl 2-(5-bromo-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetate
CID 176891343
Methyl 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetate
CID 66308371
5-Bromo-3-(2-butoxyethyl)-2-methylpyrimidin-4-one
CID 66308593
Propan-2-yl 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetate
CID 66308786
Ethyl 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetate
CID 66309217
5-Bromo-2-methyl-3-(2-propan-2-yloxyethyl)pyrimidin-4-one
CID 66309243
Butyl 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetate
CID 66310059
Butyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate
CID 66310601

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate (CID 170790331) is tert-butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate is COCc1ncc(Br)c(=O)n1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate?
The InChIKey is NMHUXUDACXIELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4/c1-12(2,3)19-10(16)6-15-9(7-18-4)14-5-8(13)11(15)17/h5H,6-7H2,1-4H3.
What are the key properties of tert-butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate?
tert-butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate has a molecular weight of 333.18 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate is sourced from PubChem (CID 170790331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).