2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-prop-2-enylamino]acetic acid

C15H17N3O3 — CID 79270180

IUPAC2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1cc(=O)n2cccc(C)c2n1
InChIInChI=1S/C15H17N3O3/c1-3-6-17(10-14(20)21)9-12-8-13(19)18-7-4-5-11(2)15(18)16-12/h3-5,7-8H,1,6,9-10H2,2H3,(H,20,21)
InChIKeyFXRAISCZPKISES-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.08
Rot. Bonds6

About 2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-prop-2-enylamino]acetic acid

2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-prop-2-enylamino]acetic acid (PubChem CID 79270180) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-prop-2-enylamino]acetic acid
PubChem CID79270180
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1cc(=O)n2cccc(C)c2n1
InChIInChI=1S/C15H17N3O3/c1-3-6-17(10-14(20)21)9-12-8-13(19)18-7-4-5-11(2)15(18)16-12/h3-5,7-8H,1,6,9-10H2,2H3,(H,20,21)
InChIKeyFXRAISCZPKISES-UHFFFAOYSA-N
XLogP1.08
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-prop-2-enylamino]acetic acid (CID 79270180) is 2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1cc(=O)n2cccc(C)c2n1.
What is the InChIKey of 2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is FXRAISCZPKISES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-3-6-17(10-14(20)21)9-12-8-13(19)18-7-4-5-11(2)15(18)16-12/h3-5,7-8H,1,6,9-10H2,2H3,(H,20,21).
What are the key properties of 2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-prop-2-enylamino]acetic acid?
2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 287.32 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79270180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).