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

C21H20N5O3- — CID 7689875

IUPAC2-[(2Z)-2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoate
SMILESCc1cccn2c(=O)c(/C=N\Nc3ccccc3C(=O)[O-])c(N3CCCC3)nc12
InChIInChI=1S/C21H21N5O3/c1-14-7-6-12-26-18(14)23-19(25-10-4-5-11-25)16(20(26)27)13-22-24-17-9-3-2-8-15(17)21(28)29/h2-3,6-9,12-13,24H,4-5,10-11H2,1H3,(H,28,29)/p-1/b22-13-
InChIKeyVBUCLKDEOXLOLY-XKZIYDEJSA-M
MW390.42 g/mol
LogP1.41
Rot. Bonds5

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

2-[(2Z)-2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoate (PubChem CID 7689875) has the molecular formula C21H20N5O3- and a molecular weight of 390.42 g/mol. Its IUPAC name is 2-[(2Z)-2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Name2-[(2Z)-2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoate
PubChem CID7689875
Molecular FormulaC21H20N5O3-
Molecular Weight390.42 g/mol
Exact Mass390.16
IUPAC Name2-[(2Z)-2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoate
SMILESCc1cccn2c(=O)c(/C=N\Nc3ccccc3C(=O)[O-])c(N3CCCC3)nc12
InChIInChI=1S/C21H21N5O3/c1-14-7-6-12-26-18(14)23-19(25-10-4-5-11-25)16(20(26)27)13-22-24-17-9-3-2-8-15(17)21(28)29/h2-3,6-9,12-13,24H,4-5,10-11H2,1H3,(H,28,29)/p-1/b22-13-
InChIKeyVBUCLKDEOXLOLY-XKZIYDEJSA-M
XLogP1.41
TPSA102.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-[2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoic acid
CID 5096650
N-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]pyridine-4-carboxamide
CID 2307745
2-hydroxy-N-[(Z)-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide
CID 6030150
3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile
CID 4886718
2-hydroxy-N-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide
CID 4572522
(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
9-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 818578
3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 4860387
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
2-[(9-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]propanedinitrile
CID 950449
5-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3334651
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoate?
The IUPAC name of 2-[(2Z)-2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoate (CID 7689875) is 2-[(2Z)-2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoate.
What is the SMILES notation for 2-[(2Z)-2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoate?
The canonical SMILES for 2-[(2Z)-2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoate is Cc1cccn2c(=O)c(/C=N\Nc3ccccc3C(=O)[O-])c(N3CCCC3)nc12.
What is the InChIKey of 2-[(2Z)-2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoate?
The InChIKey is VBUCLKDEOXLOLY-XKZIYDEJSA-M. The full InChI is InChI=1S/C21H21N5O3/c1-14-7-6-12-26-18(14)23-19(25-10-4-5-11-25)16(20(26)27)13-22-24-17-9-3-2-8-15(17)21(28)29/h2-3,6-9,12-13,24H,4-5,10-11H2,1H3,(H,28,29)/p-1/b22-13-.
What are the key properties of 2-[(2Z)-2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoate?
2-[(2Z)-2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoate has a molecular weight of 390.42 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoate is sourced from PubChem (CID 7689875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).