3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-(2-hydroxyethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one

C18H17N7O6 — CID 136836647

IUPAC3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-(2-hydroxyethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(NCCO)nc12
InChIInChI=1S/C18H17N7O6/c1-11-3-2-7-23-17(11)21-16(19-6-8-26)13(18(23)27)10-20-22-14-5-4-12(24(28)29)9-15(14)25(30)31/h2-5,7,9-10,19,22,26H,6,8H2,1H3/b20-10-
InChIKeyKLDGJEIKGRUIQL-JMIUGGIZSA-N
MW427.38 g/mol
LogP1.67
Rot. Bonds8

About 3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-(2-hydroxyethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one

3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-(2-hydroxyethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 136836647) has the molecular formula C18H17N7O6 and a molecular weight of 427.38 g/mol. Its IUPAC name is 3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-(2-hydroxyethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-(2-hydroxyethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID136836647
Molecular FormulaC18H17N7O6
Molecular Weight427.38 g/mol
Exact Mass427.12
IUPAC Name3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-(2-hydroxyethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(NCCO)nc12
InChIInChI=1S/C18H17N7O6/c1-11-3-2-7-23-17(11)21-16(19-6-8-26)13(18(23)27)10-20-22-14-5-4-12(24(28)29)9-15(14)25(30)31/h2-5,7,9-10,19,22,26H,6,8H2,1H3/b20-10-
InChIKeyKLDGJEIKGRUIQL-JMIUGGIZSA-N
XLogP1.67
TPSA177.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-(2-hydroxyethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 135684510
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
5-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-hydroxy-2-methyl-1H-pyrimidin-6-one
CID 135455298
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline
CID 42994998
N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
CID 126009433
N-[[3-[[3-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,4,6-triethylphenyl]methyl]-2,4,6-triethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 4072194
N-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline
CID 6185581
N-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline
CID 2752399
3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one
CID 136851982
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 126071232
N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 126007812
9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 58357430

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-(2-hydroxyethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-(2-hydroxyethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 136836647) is 3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-(2-hydroxyethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-(2-hydroxyethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-(2-hydroxyethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccn2c(=O)c(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(NCCO)nc12.
What is the InChIKey of 3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-(2-hydroxyethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KLDGJEIKGRUIQL-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H17N7O6/c1-11-3-2-7-23-17(11)21-16(19-6-8-26)13(18(23)27)10-20-22-14-5-4-12(24(28)29)9-15(14)25(30)31/h2-5,7,9-10,19,22,26H,6,8H2,1H3/b20-10-.
What are the key properties of 3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-(2-hydroxyethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one?
3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-(2-hydroxyethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 427.38 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-(2-hydroxyethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 136836647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).