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

C12H14N4O3 — CID 136904756

IUPAC2-(2-hydroxyethylamino)-3-[(Z)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(/C=N\O)c(NCCO)nc12
InChIInChI=1S/C12H14N4O3/c1-8-3-2-5-16-11(8)15-10(13-4-6-17)9(7-14-19)12(16)18/h2-3,5,7,13,17,19H,4,6H2,1H3/b14-7-
InChIKeyGJCDLZOFEXBZSH-AUWJEWJLSA-N
MW262.27 g/mol
LogP0.22
Rot. Bonds4

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

2-(2-hydroxyethylamino)-3-[(Z)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 136904756) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-(2-hydroxyethylamino)-3-[(Z)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-hydroxyethylamino)-3-[(Z)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID136904756
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name2-(2-hydroxyethylamino)-3-[(Z)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(/C=N\O)c(NCCO)nc12
InChIInChI=1S/C12H14N4O3/c1-8-3-2-5-16-11(8)15-10(13-4-6-17)9(7-14-19)12(16)18/h2-3,5,7,13,17,19H,4,6H2,1H3/b14-7-
InChIKeyGJCDLZOFEXBZSH-AUWJEWJLSA-N
XLogP0.22
TPSA99.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one
CID 136851982
3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-(2-hydroxyethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 136836647
3-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-(2-hydroxyethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 135684510
(5Z)-3-benzyl-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6186628
9-methyl-2-[(4-methylphenyl)methylamino]-3-[(4-methylphenyl)methyliminomethyl]pyrido[1,2-a]pyrimidin-4-one
CID 2149733
(5Z)-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6391394
(5E)-3-dodecyl-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529972
(5Z)-3-cyclohexyl-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6278376
2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 2853421
2-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methyliminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 1189624
[[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]urea
CID 4677433
3-[[(2S)-butan-2-yl]iminomethyl]-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 2324129

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylamino)-3-[(Z)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(2-hydroxyethylamino)-3-[(Z)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 136904756) is 2-(2-hydroxyethylamino)-3-[(Z)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(2-hydroxyethylamino)-3-[(Z)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(2-hydroxyethylamino)-3-[(Z)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccn2c(=O)c(/C=N\O)c(NCCO)nc12.
What is the InChIKey of 2-(2-hydroxyethylamino)-3-[(Z)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is GJCDLZOFEXBZSH-AUWJEWJLSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-8-3-2-5-16-11(8)15-10(13-4-6-17)9(7-14-19)12(16)18/h2-3,5,7,13,17,19H,4,6H2,1H3/b14-7-.
What are the key properties of 2-(2-hydroxyethylamino)-3-[(Z)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
2-(2-hydroxyethylamino)-3-[(Z)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 262.27 g/mol, XLogP of 0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylamino)-3-[(Z)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 136904756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).