2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid

C13H14ClN3O3 — CID 62638702

IUPAC2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C13H14ClN3O3/c1-8(13(19)20)16(2)7-10-5-12(18)17-6-9(14)3-4-11(17)15-10/h3-6,8H,7H2,1-2H3,(H,19,20)
InChIKeyJAEKRSXDBRZNNN-UHFFFAOYSA-N
MW295.73 g/mol
LogP1.25
Rot. Bonds4

About 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid

2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid (PubChem CID 62638702) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid
PubChem CID62638702
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C13H14ClN3O3/c1-8(13(19)20)16(2)7-10-5-12(18)17-6-9(14)3-4-11(17)15-10/h3-6,8H,7H2,1-2H3,(H,19,20)
InChIKeyJAEKRSXDBRZNNN-UHFFFAOYSA-N
XLogP1.25
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid (CID 62638702) is 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)Cc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid?
The InChIKey is JAEKRSXDBRZNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-8(13(19)20)16(2)7-10-5-12(18)17-6-9(14)3-4-11(17)15-10/h3-6,8H,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid?
2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid has a molecular weight of 295.73 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 62638702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).