4-[2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoic acid

C21H21N5O3 — CID 5096650

IUPAC4-[2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoic acid
SMILESCc1cccn2c(=O)c(C=NNc3ccc(C(=O)O)cc3)c(N3CCCC3)nc12
InChIInChI=1S/C21H21N5O3/c1-14-5-4-12-26-18(14)23-19(25-10-2-3-11-25)17(20(26)27)13-22-24-16-8-6-15(7-9-16)21(28)29/h4-9,12-13,24H,2-3,10-11H2,1H3,(H,28,29)
InChIKeyOHIZTPWZJCNLFJ-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.75
Rot. Bonds5

About 4-[2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoic acid

4-[2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoic acid (PubChem CID 5096650) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-[2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoic acid
PubChem CID5096650
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name4-[2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoic acid
SMILESCc1cccn2c(=O)c(C=NNc3ccc(C(=O)O)cc3)c(N3CCCC3)nc12
InChIInChI=1S/C21H21N5O3/c1-14-5-4-12-26-18(14)23-19(25-10-2-3-11-25)17(20(26)27)13-22-24-16-8-6-15(7-9-16)21(28)29/h4-9,12-13,24H,2-3,10-11H2,1H3,(H,28,29)
InChIKeyOHIZTPWZJCNLFJ-UHFFFAOYSA-N
XLogP2.75
TPSA99.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z)-2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoate
CID 7689875
N-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]pyridine-4-carboxamide
CID 2307745
3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile
CID 4886718
3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3732287
9-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 818578
2-[(9-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]propanedinitrile
CID 950449
2-cyano-N-methyl-3-[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3839007
(5E)-3-methyl-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1248607
3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one
CID 136851982
11-[(5E)-5-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 18805515
3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 5113224
3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 4860387

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoic acid (CID 5096650) is 4-[2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoic acid is Cc1cccn2c(=O)c(C=NNc3ccc(C(=O)O)cc3)c(N3CCCC3)nc12.
What is the InChIKey of 4-[2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is OHIZTPWZJCNLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-14-5-4-12-26-18(14)23-19(25-10-2-3-11-25)17(20(26)27)13-22-24-16-8-6-15(7-9-16)21(28)29/h4-9,12-13,24H,2-3,10-11H2,1H3,(H,28,29).
What are the key properties of 4-[2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoic acid?
4-[2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 391.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 5096650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).