2-[(9-chloro-2-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid

C14H16ClN3O3 — CID 148750494

IUPAC2-[(9-chloro-2-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
SMILESCCc1cc(=O)n2cc(NC(C)(C)C(=O)O)cc(Cl)c2n1
InChIInChI=1S/C14H16ClN3O3/c1-4-8-6-11(19)18-7-9(5-10(15)12(18)16-8)17-14(2,3)13(20)21/h5-7,17H,4H2,1-3H3,(H,20,21)
InChIKeyOEPGLFYLMUVPDZ-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.19
Rot. Bonds4

About 2-[(9-chloro-2-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid

2-[(9-chloro-2-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid (PubChem CID 148750494) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 2-[(9-chloro-2-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(9-chloro-2-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
PubChem CID148750494
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name2-[(9-chloro-2-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
SMILESCCc1cc(=O)n2cc(NC(C)(C)C(=O)O)cc(Cl)c2n1
InChIInChI=1S/C14H16ClN3O3/c1-4-8-6-11(19)18-7-9(5-10(15)12(18)16-8)17-14(2,3)13(20)21/h5-7,17H,4H2,1-3H3,(H,20,21)
InChIKeyOEPGLFYLMUVPDZ-UHFFFAOYSA-N
XLogP2.19
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(9-chloro-2-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[(9-chloro-2-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid (CID 148750494) is 2-[(9-chloro-2-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(9-chloro-2-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(9-chloro-2-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid is CCc1cc(=O)n2cc(NC(C)(C)C(=O)O)cc(Cl)c2n1.
What is the InChIKey of 2-[(9-chloro-2-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
The InChIKey is OEPGLFYLMUVPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-4-8-6-11(19)18-7-9(5-10(15)12(18)16-8)17-14(2,3)13(20)21/h5-7,17H,4H2,1-3H3,(H,20,21).
What are the key properties of 2-[(9-chloro-2-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
2-[(9-chloro-2-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid has a molecular weight of 309.75 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-chloro-2-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 148750494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).