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

C12H12ClN3O3 — CID 83194830

IUPAC(2R)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid
SMILESC[C@@H](NCc1cc(=O)n2cc(Cl)ccc2n1)C(=O)O
InChIInChI=1S/C12H12ClN3O3/c1-7(12(18)19)14-5-9-4-11(17)16-6-8(13)2-3-10(16)15-9/h2-4,6-7,14H,5H2,1H3,(H,18,19)/t7-/m1/s1
InChIKeyMYIVAUIYAZDCEQ-SSDOTTSWSA-N
MW281.70 g/mol
LogP0.91
Rot. Bonds4

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

(2R)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid (PubChem CID 83194830) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is (2R)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid
PubChem CID83194830
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name(2R)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid
SMILESC[C@@H](NCc1cc(=O)n2cc(Cl)ccc2n1)C(=O)O
InChIInChI=1S/C12H12ClN3O3/c1-7(12(18)19)14-5-9-4-11(17)16-6-8(13)2-3-10(16)15-9/h2-4,6-7,14H,5H2,1H3,(H,18,19)/t7-/m1/s1
InChIKeyMYIVAUIYAZDCEQ-SSDOTTSWSA-N
XLogP0.91
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The IUPAC name of (2R)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid (CID 83194830) is (2R)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid is C[C@@H](NCc1cc(=O)n2cc(Cl)ccc2n1)C(=O)O.
What is the InChIKey of (2R)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The InChIKey is MYIVAUIYAZDCEQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-7(12(18)19)14-5-9-4-11(17)16-6-8(13)2-3-10(16)15-9/h2-4,6-7,14H,5H2,1H3,(H,18,19)/t7-/m1/s1.
What are the key properties of (2R)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
(2R)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid has a molecular weight of 281.70 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 83194830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).