methyl (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-hydroxypropanoate

C8H10ClN3O3 — CID 129353760

IUPACmethyl (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)Nc1ccnc(Cl)n1
InChIInChI=1S/C8H10ClN3O3/c1-15-7(14)5(4-13)11-6-2-3-10-8(9)12-6/h2-3,5,13H,4H2,1H3,(H,10,11,12)/t5-/m1/s1
InChIKeyOWWNQLKZGJWENU-RXMQYKEDSA-N
MW231.64 g/mol
LogP0.08
Rot. Bonds4

About methyl (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-hydroxypropanoate

methyl (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-hydroxypropanoate (PubChem CID 129353760) has the molecular formula C8H10ClN3O3 and a molecular weight of 231.64 g/mol. Its IUPAC name is methyl (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-hydroxypropanoate
PubChem CID129353760
Molecular FormulaC8H10ClN3O3
Molecular Weight231.64 g/mol
Exact Mass231.04
IUPAC Namemethyl (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)Nc1ccnc(Cl)n1
InChIInChI=1S/C8H10ClN3O3/c1-15-7(14)5(4-13)11-6-2-3-10-8(9)12-6/h2-3,5,13H,4H2,1H3,(H,10,11,12)/t5-/m1/s1
InChIKeyOWWNQLKZGJWENU-RXMQYKEDSA-N
XLogP0.08
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-hydroxypropanoate (CID 129353760) is methyl (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-hydroxypropanoate is COC(=O)[C@@H](CO)Nc1ccnc(Cl)n1.
What is the InChIKey of methyl (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-hydroxypropanoate?
The InChIKey is OWWNQLKZGJWENU-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H10ClN3O3/c1-15-7(14)5(4-13)11-6-2-3-10-8(9)12-6/h2-3,5,13H,4H2,1H3,(H,10,11,12)/t5-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-hydroxypropanoate?
methyl (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-hydroxypropanoate has a molecular weight of 231.64 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 129353760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).