tert-butyl 2-(5-bromo-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetate

C14H20BrN3O4 — CID 176891343

IUPACtert-butyl 2-(5-bromo-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(N2CCOCC2)ncc(Br)c1=O
InChIInChI=1S/C14H20BrN3O4/c1-14(2,3)22-11(19)9-18-12(20)10(15)8-16-13(18)17-4-6-21-7-5-17/h8H,4-7,9H2,1-3H3
InChIKeyHMBOREFOWBMKTM-UHFFFAOYSA-N
MW374.24 g/mol
LogP1.18
Rot. Bonds3

About tert-butyl 2-(5-bromo-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetate

tert-butyl 2-(5-bromo-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetate (PubChem CID 176891343) has the molecular formula C14H20BrN3O4 and a molecular weight of 374.24 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetate
PubChem CID176891343
Molecular FormulaC14H20BrN3O4
Molecular Weight374.24 g/mol
Exact Mass373.06
IUPAC Nametert-butyl 2-(5-bromo-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(N2CCOCC2)ncc(Br)c1=O
InChIInChI=1S/C14H20BrN3O4/c1-14(2,3)22-11(19)9-18-12(20)10(15)8-16-13(18)17-4-6-21-7-5-17/h8H,4-7,9H2,1-3H3
InChIKeyHMBOREFOWBMKTM-UHFFFAOYSA-N
XLogP1.18
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetate?
The IUPAC name of tert-butyl 2-(5-bromo-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetate (CID 176891343) is tert-butyl 2-(5-bromo-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-bromo-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-bromo-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetate is CC(C)(C)OC(=O)Cn1c(N2CCOCC2)ncc(Br)c1=O.
What is the InChIKey of tert-butyl 2-(5-bromo-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetate?
The InChIKey is HMBOREFOWBMKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O4/c1-14(2,3)22-11(19)9-18-12(20)10(15)8-16-13(18)17-4-6-21-7-5-17/h8H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 2-(5-bromo-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetate?
tert-butyl 2-(5-bromo-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetate has a molecular weight of 374.24 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetate is sourced from PubChem (CID 176891343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).