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

C14H16ClN3O3 — CID 43631884

IUPAC2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid
SMILESCCCC(NCc1cc(=O)n2cc(Cl)ccc2n1)C(=O)O
InChIInChI=1S/C14H16ClN3O3/c1-2-3-11(14(20)21)16-7-10-6-13(19)18-8-9(15)4-5-12(18)17-10/h4-6,8,11,16H,2-3,7H2,1H3,(H,20,21)
InChIKeyPYZFITRVLWZLMM-UHFFFAOYSA-N
MW309.75 g/mol
LogP1.69
Rot. Bonds6

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

2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid (PubChem CID 43631884) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid
PubChem CID43631884
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid
SMILESCCCC(NCc1cc(=O)n2cc(Cl)ccc2n1)C(=O)O
InChIInChI=1S/C14H16ClN3O3/c1-2-3-11(14(20)21)16-7-10-6-13(19)18-8-9(15)4-5-12(18)17-10/h4-6,8,11,16H,2-3,7H2,1H3,(H,20,21)
InChIKeyPYZFITRVLWZLMM-UHFFFAOYSA-N
XLogP1.69
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 51.69
H-Bond Donors ≤ 52
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)methylamino]pentanoic acid?
The IUPAC name of 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid (CID 43631884) is 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid.
What is the SMILES notation for 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid?
The canonical SMILES for 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid is CCCC(NCc1cc(=O)n2cc(Cl)ccc2n1)C(=O)O.
What is the InChIKey of 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid?
The InChIKey is PYZFITRVLWZLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-2-3-11(14(20)21)16-7-10-6-13(19)18-8-9(15)4-5-12(18)17-10/h4-6,8,11,16H,2-3,7H2,1H3,(H,20,21).
What are the key properties of 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid?
2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid has a molecular weight of 309.75 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 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)methylamino]pentanoic acid is sourced from PubChem (CID 43631884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).