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

C14H16BrN3O3 — CID 43631418

IUPAC2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid
SMILESCCCC(NCc1cc(=O)n2cc(Br)ccc2n1)C(=O)O
InChIInChI=1S/C14H16BrN3O3/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)
InChIKeyISXQTABWCNFHHS-UHFFFAOYSA-N
MW354.20 g/mol
LogP1.80
Rot. Bonds6

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

2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid (PubChem CID 43631418) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid
PubChem CID43631418
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid
SMILESCCCC(NCc1cc(=O)n2cc(Br)ccc2n1)C(=O)O
InChIInChI=1S/C14H16BrN3O3/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)
InChIKeyISXQTABWCNFHHS-UHFFFAOYSA-N
XLogP1.80
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 16769119
3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid
CID 60988188
(2R)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid
CID 83194830
7-bromo-2-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 9368681
(2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid
CID 61141513
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-ethylamino]-N-ethylacetamide
CID 9433131
7-bromo-2-[[ethyl(2-hydroxyethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60685461
2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid
CID 120509500
7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 62000512
7-bromo-2-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 135517940
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl cyclopropanecarboxylate
CID 7863227
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 42919097

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid?
The IUPAC name of 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid (CID 43631418) is 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid.
What is the SMILES notation for 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid?
The canonical SMILES for 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid is CCCC(NCc1cc(=O)n2cc(Br)ccc2n1)C(=O)O.
What is the InChIKey of 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid?
The InChIKey is ISXQTABWCNFHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/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-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid?
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid has a molecular weight of 354.20 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid is sourced from PubChem (CID 43631418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).