3-(3-methylphenyl)-4-oxo-1-(pyrimidin-5-ylmethyl)pyrido[1,2-a]pyrimidin-1-ium-2-olate

C20H16N4O2 — CID 57414763

IUPAC3-(3-methylphenyl)-4-oxo-1-(pyrimidin-5-ylmethyl)pyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESCc1cccc(-c2c([O-])[n+](Cc3cncnc3)c3ccccn3c2=O)c1
InChIInChI=1S/C20H16N4O2/c1-14-5-4-6-16(9-14)18-19(25)23-8-3-2-7-17(23)24(20(18)26)12-15-10-21-13-22-11-15/h2-11,13H,12H2,1H3
InChIKeyHTPAMYUONDLWNK-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.47
Rot. Bonds3

About 3-(3-methylphenyl)-4-oxo-1-(pyrimidin-5-ylmethyl)pyrido[1,2-a]pyrimidin-1-ium-2-olate

3-(3-methylphenyl)-4-oxo-1-(pyrimidin-5-ylmethyl)pyrido[1,2-a]pyrimidin-1-ium-2-olate (PubChem CID 57414763) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-(3-methylphenyl)-4-oxo-1-(pyrimidin-5-ylmethyl)pyrido[1,2-a]pyrimidin-1-ium-2-olate.

Molecular Properties

Compound Name3-(3-methylphenyl)-4-oxo-1-(pyrimidin-5-ylmethyl)pyrido[1,2-a]pyrimidin-1-ium-2-olate
PubChem CID57414763
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name3-(3-methylphenyl)-4-oxo-1-(pyrimidin-5-ylmethyl)pyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESCc1cccc(-c2c([O-])[n+](Cc3cncnc3)c3ccccn3c2=O)c1
InChIInChI=1S/C20H16N4O2/c1-14-5-4-6-16(9-14)18-19(25)23-8-3-2-7-17(23)24(20(18)26)12-15-10-21-13-22-11-15/h2-11,13H,12H2,1H3
InChIKeyHTPAMYUONDLWNK-UHFFFAOYSA-N
XLogP1.47
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-4-oxo-1-(pyrimidin-5-ylmethyl)pyrido[1,2-a]pyrimidin-1-ium-2-olate?
The IUPAC name of 3-(3-methylphenyl)-4-oxo-1-(pyrimidin-5-ylmethyl)pyrido[1,2-a]pyrimidin-1-ium-2-olate (CID 57414763) is 3-(3-methylphenyl)-4-oxo-1-(pyrimidin-5-ylmethyl)pyrido[1,2-a]pyrimidin-1-ium-2-olate.
What is the SMILES notation for 3-(3-methylphenyl)-4-oxo-1-(pyrimidin-5-ylmethyl)pyrido[1,2-a]pyrimidin-1-ium-2-olate?
The canonical SMILES for 3-(3-methylphenyl)-4-oxo-1-(pyrimidin-5-ylmethyl)pyrido[1,2-a]pyrimidin-1-ium-2-olate is Cc1cccc(-c2c([O-])[n+](Cc3cncnc3)c3ccccn3c2=O)c1.
What is the InChIKey of 3-(3-methylphenyl)-4-oxo-1-(pyrimidin-5-ylmethyl)pyrido[1,2-a]pyrimidin-1-ium-2-olate?
The InChIKey is HTPAMYUONDLWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-14-5-4-6-16(9-14)18-19(25)23-8-3-2-7-17(23)24(20(18)26)12-15-10-21-13-22-11-15/h2-11,13H,12H2,1H3.
What are the key properties of 3-(3-methylphenyl)-4-oxo-1-(pyrimidin-5-ylmethyl)pyrido[1,2-a]pyrimidin-1-ium-2-olate?
3-(3-methylphenyl)-4-oxo-1-(pyrimidin-5-ylmethyl)pyrido[1,2-a]pyrimidin-1-ium-2-olate has a molecular weight of 344.37 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-4-oxo-1-(pyrimidin-5-ylmethyl)pyrido[1,2-a]pyrimidin-1-ium-2-olate is sourced from PubChem (CID 57414763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).