2-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid

C19H19N3O4 — CID 170971428

IUPAC2-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
SMILESCOc1cc(=O)n2cc(C)cc(C(C)Nc3ccccc3C(=O)O)c2n1
InChIInChI=1S/C19H19N3O4/c1-11-8-14(18-21-16(26-3)9-17(23)22(18)10-11)12(2)20-15-7-5-4-6-13(15)19(24)25/h4-10,12,20H,1-3H3,(H,24,25)
InChIKeyURSHNXUZODCSKE-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.88
Rot. Bonds5

About 2-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid

2-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid (PubChem CID 170971428) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
PubChem CID170971428
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name2-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
SMILESCOc1cc(=O)n2cc(C)cc(C(C)Nc3ccccc3C(=O)O)c2n1
InChIInChI=1S/C19H19N3O4/c1-11-8-14(18-21-16(26-3)9-17(23)22(18)10-11)12(2)20-15-7-5-4-6-13(15)19(24)25/h4-10,12,20H,1-3H3,(H,24,25)
InChIKeyURSHNXUZODCSKE-UHFFFAOYSA-N
XLogP2.88
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-(azetidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971605
2-[[(1R)-1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 171520304
2-[1-[7-methyl-2-(1-methylpyrazol-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971740
2-[1-[7-methyl-2-(oxan-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971684
2-[1-[7-methyl-2-(4-methyl-3-oxopiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971738
2-[[(1R)-1-[7-methyl-2-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 171520283
2-[[(1R)-1-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971462
2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-7-methoxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170173825
2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971405
2-[[(1R)-1-[2-(cyclopropylmethylamino)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971042
2-[[(1R)-1-(3-fluoro-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
CID 170971202
2-[[(1R)-1-[2-(azepan-1-yl)-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170970954

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid?
The IUPAC name of 2-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid (CID 170971428) is 2-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid is COc1cc(=O)n2cc(C)cc(C(C)Nc3ccccc3C(=O)O)c2n1.
What is the InChIKey of 2-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid?
The InChIKey is URSHNXUZODCSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-11-8-14(18-21-16(26-3)9-17(23)22(18)10-11)12(2)20-15-7-5-4-6-13(15)19(24)25/h4-10,12,20H,1-3H3,(H,24,25).
What are the key properties of 2-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid?
2-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid has a molecular weight of 353.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid is sourced from PubChem (CID 170971428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).