2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one

C23H20N4O2 — CID 177415618

IUPAC2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(/C=N/O)c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccn12
InChIInChI=1S/C23H20N4O2/c28-23-20(15-24-29)22(25-21-13-7-8-14-27(21)23)26(16-18-9-3-1-4-10-18)17-19-11-5-2-6-12-19/h1-15,29H,16-17H2/b24-15+
InChIKeyXKXMUHVMPGKFRF-BUVRLJJBSA-N
MW384.44 g/mol
LogP3.71
Rot. Bonds6

About 2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one

2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 177415618) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID177415618
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(/C=N/O)c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccn12
InChIInChI=1S/C23H20N4O2/c28-23-20(15-24-29)22(25-21-13-7-8-14-27(21)23)26(16-18-9-3-1-4-10-18)17-19-11-5-2-6-12-19/h1-15,29H,16-17H2/b24-15+
InChIKeyXKXMUHVMPGKFRF-BUVRLJJBSA-N
XLogP3.71
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
CID 3777821
N-[(Z)-[2-[benzyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-2-hydroxybenzamide
CID 5447886
methyl (2R)-2-[benzyl-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
CID 101250236
2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133383863
4-oxo-2-(N-[(E)-4-phenylbut-2-enyl]anilino)pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 134876651
2-benzylsulfanyl-3-[(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 4649514
2-(prop-2-enylamino)-3-(prop-2-ynyliminomethyl)pyrido[1,2-a]pyrimidin-4-one
CID 123783493
3-[(E)-hydroxyiminomethyl]-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-4-one
CID 135514246
2-benzylsulfanyl-3-(hydroxyiminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 681403
5-[[2-(diethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3744512
2-[methyl(propan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 818165
2-(cyclopropylmethylamino)-3-(cyclopropylmethyliminomethyl)pyrido[1,2-a]pyrimidin-4-one
CID 53353889

Frequently Asked Questions

What is the IUPAC name of 2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one (CID 177415618) is 2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one is O=c1c(/C=N/O)c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccn12.
What is the InChIKey of 2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XKXMUHVMPGKFRF-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H20N4O2/c28-23-20(15-24-29)22(25-21-13-7-8-14-27(21)23)26(16-18-9-3-1-4-10-18)17-19-11-5-2-6-12-19/h1-15,29H,16-17H2/b24-15+.
What are the key properties of 2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one?
2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 384.44 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 177415618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).