methyl (2R)-3-[(5-bromopyrimidin-2-yl)-methylamino]-2-methylpropanoate

C10H14BrN3O2 — CID 97019810

IUPACmethyl (2R)-3-[(5-bromopyrimidin-2-yl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CN(C)c1ncc(Br)cn1
InChIInChI=1S/C10H14BrN3O2/c1-7(9(15)16-3)6-14(2)10-12-4-8(11)5-13-10/h4-5,7H,6H2,1-3H3/t7-/m1/s1
InChIKeyYUBWCJHMMWPOFD-SSDOTTSWSA-N
MW288.15 g/mol
LogP1.48
Rot. Bonds4

About methyl (2R)-3-[(5-bromopyrimidin-2-yl)-methylamino]-2-methylpropanoate

methyl (2R)-3-[(5-bromopyrimidin-2-yl)-methylamino]-2-methylpropanoate (PubChem CID 97019810) has the molecular formula C10H14BrN3O2 and a molecular weight of 288.15 g/mol. Its IUPAC name is methyl (2R)-3-[(5-bromopyrimidin-2-yl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[(5-bromopyrimidin-2-yl)-methylamino]-2-methylpropanoate
PubChem CID97019810
Molecular FormulaC10H14BrN3O2
Molecular Weight288.15 g/mol
Exact Mass287.03
IUPAC Namemethyl (2R)-3-[(5-bromopyrimidin-2-yl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CN(C)c1ncc(Br)cn1
InChIInChI=1S/C10H14BrN3O2/c1-7(9(15)16-3)6-14(2)10-12-4-8(11)5-13-10/h4-5,7H,6H2,1-3H3/t7-/m1/s1
InChIKeyYUBWCJHMMWPOFD-SSDOTTSWSA-N
XLogP1.48
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(5-bromopyrimidin-2-yl)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-[(5-bromopyrimidin-2-yl)-methylamino]-2-methylpropanoate (CID 97019810) is methyl (2R)-3-[(5-bromopyrimidin-2-yl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-[(5-bromopyrimidin-2-yl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-[(5-bromopyrimidin-2-yl)-methylamino]-2-methylpropanoate is COC(=O)[C@H](C)CN(C)c1ncc(Br)cn1.
What is the InChIKey of methyl (2R)-3-[(5-bromopyrimidin-2-yl)-methylamino]-2-methylpropanoate?
The InChIKey is YUBWCJHMMWPOFD-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H14BrN3O2/c1-7(9(15)16-3)6-14(2)10-12-4-8(11)5-13-10/h4-5,7H,6H2,1-3H3/t7-/m1/s1.
What are the key properties of methyl (2R)-3-[(5-bromopyrimidin-2-yl)-methylamino]-2-methylpropanoate?
methyl (2R)-3-[(5-bromopyrimidin-2-yl)-methylamino]-2-methylpropanoate has a molecular weight of 288.15 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[(5-bromopyrimidin-2-yl)-methylamino]-2-methylpropanoate is sourced from PubChem (CID 97019810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).