2-[methyl-[1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid

C24H28N4O3 — CID 170971432

IUPAC2-[methyl-[1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
SMILESCc1cc(C(C)N(C)c2ccccc2C(=O)O)c2nc(N3CCCCC3)cc(=O)n2c1
InChIInChI=1S/C24H28N4O3/c1-16-13-19(17(2)26(3)20-10-6-5-9-18(20)24(30)31)23-25-21(14-22(29)28(23)15-16)27-11-7-4-8-12-27/h5-6,9-10,13-15,17H,4,7-8,11-12H2,1-3H3,(H,30,31)
InChIKeyZQSRYTAIWDRBGD-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.89
Rot. Bonds5

About 2-[methyl-[1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid

2-[methyl-[1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid (PubChem CID 170971432) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[methyl-[1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[methyl-[1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
PubChem CID170971432
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name2-[methyl-[1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
SMILESCc1cc(C(C)N(C)c2ccccc2C(=O)O)c2nc(N3CCCCC3)cc(=O)n2c1
InChIInChI=1S/C24H28N4O3/c1-16-13-19(17(2)26(3)20-10-6-5-9-18(20)24(30)31)23-25-21(14-22(29)28(23)15-16)27-11-7-4-8-12-27/h5-6,9-10,13-15,17H,4,7-8,11-12H2,1-3H3,(H,30,31)
InChIKeyZQSRYTAIWDRBGD-UHFFFAOYSA-N
XLogP3.89
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[methyl-[1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid with MolForge

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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
4-hydroxy-2-[1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
CID 170971100
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-[1-(7-cyclopropyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
CID 170971512
(2S)-1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidine-9-carbonyl)pyrrolidine-2-carboxylic acid
CID 170971374
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-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
CID 170971428
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
9-(1-bromoethyl)-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 164600769
9-acetyl-2-(4,4-difluoropiperidin-1-yl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 169155290
2-[1-(3-cyclopropyl-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
CID 170971262
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-[methyl-[1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid?
The IUPAC name of 2-[methyl-[1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid (CID 170971432) is 2-[methyl-[1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[methyl-[1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid?
The canonical SMILES for 2-[methyl-[1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid is Cc1cc(C(C)N(C)c2ccccc2C(=O)O)c2nc(N3CCCCC3)cc(=O)n2c1.
What is the InChIKey of 2-[methyl-[1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid?
The InChIKey is ZQSRYTAIWDRBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-16-13-19(17(2)26(3)20-10-6-5-9-18(20)24(30)31)23-25-21(14-22(29)28(23)15-16)27-11-7-4-8-12-27/h5-6,9-10,13-15,17H,4,7-8,11-12H2,1-3H3,(H,30,31).
What are the key properties of 2-[methyl-[1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid?
2-[methyl-[1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid has a molecular weight of 420.51 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid is sourced from PubChem (CID 170971432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).