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

C12H12ClN3O3 — CID 43442501

IUPAC2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C12H12ClN3O3/c1-15(7-12(18)19)6-9-4-11(17)16-5-8(13)2-3-10(16)14-9/h2-5H,6-7H2,1H3,(H,18,19)
InChIKeyURRQTHJUIXOSEU-UHFFFAOYSA-N
MW281.70 g/mol
LogP0.86
Rot. Bonds4

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

2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]acetic acid (PubChem CID 43442501) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]acetic acid
PubChem CID43442501
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C12H12ClN3O3/c1-15(7-12(18)19)6-9-4-11(17)16-5-8(13)2-3-10(16)14-9/h2-5H,6-7H2,1H3,(H,18,19)
InChIKeyURRQTHJUIXOSEU-UHFFFAOYSA-N
XLogP0.86
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 50.86
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]acetic acid?
The IUPAC name of 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]acetic acid (CID 43442501) is 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]acetic acid is CN(CC(=O)O)Cc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]acetic acid?
The InChIKey is URRQTHJUIXOSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-15(7-12(18)19)6-9-4-11(17)16-5-8(13)2-3-10(16)14-9/h2-5H,6-7H2,1H3,(H,18,19).
What are the key properties of 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]acetic acid?
2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]acetic acid has a molecular weight of 281.70 g/mol, XLogP of 0.86, 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]acetic acid is sourced from PubChem (CID 43442501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).