2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-5,6-dihydropyrimido[4,5-f]quinazolin-8-amine

C16H14N6O — CID 54031145

IUPAC2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-5,6-dihydropyrimido[4,5-f]quinazolin-8-amine
SMILESCc1ccc(-c2ncc3c(n2)-c2cnc(N)nc2CC3)c[n+]1[O-]
InChIInChI=1S/C16H14N6O/c1-9-2-3-11(8-22(9)23)15-18-6-10-4-5-13-12(14(10)21-15)7-19-16(17)20-13/h2-3,6-8H,4-5H2,1H3,(H2,17,19,20)
InChIKeyLFRQBUSPMOIFJQ-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.22
Rot. Bonds1

About 2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-5,6-dihydropyrimido[4,5-f]quinazolin-8-amine

2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-5,6-dihydropyrimido[4,5-f]quinazolin-8-amine (PubChem CID 54031145) has the molecular formula C16H14N6O and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-5,6-dihydropyrimido[4,5-f]quinazolin-8-amine.

Molecular Properties

Compound Name2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-5,6-dihydropyrimido[4,5-f]quinazolin-8-amine
PubChem CID54031145
Molecular FormulaC16H14N6O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-5,6-dihydropyrimido[4,5-f]quinazolin-8-amine
SMILESCc1ccc(-c2ncc3c(n2)-c2cnc(N)nc2CC3)c[n+]1[O-]
InChIInChI=1S/C16H14N6O/c1-9-2-3-11(8-22(9)23)15-18-6-10-4-5-13-12(14(10)21-15)7-19-16(17)20-13/h2-3,6-8H,4-5H2,1H3,(H2,17,19,20)
InChIKeyLFRQBUSPMOIFJQ-UHFFFAOYSA-N
XLogP1.22
TPSA104.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-5,6-dihydropyrimido[4,5-f]quinazolin-8-amine?
The IUPAC name of 2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-5,6-dihydropyrimido[4,5-f]quinazolin-8-amine (CID 54031145) is 2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-5,6-dihydropyrimido[4,5-f]quinazolin-8-amine.
What is the SMILES notation for 2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-5,6-dihydropyrimido[4,5-f]quinazolin-8-amine?
The canonical SMILES for 2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-5,6-dihydropyrimido[4,5-f]quinazolin-8-amine is Cc1ccc(-c2ncc3c(n2)-c2cnc(N)nc2CC3)c[n+]1[O-].
What is the InChIKey of 2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-5,6-dihydropyrimido[4,5-f]quinazolin-8-amine?
The InChIKey is LFRQBUSPMOIFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O/c1-9-2-3-11(8-22(9)23)15-18-6-10-4-5-13-12(14(10)21-15)7-19-16(17)20-13/h2-3,6-8H,4-5H2,1H3,(H2,17,19,20).
What are the key properties of 2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-5,6-dihydropyrimido[4,5-f]quinazolin-8-amine?
2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-5,6-dihydropyrimido[4,5-f]quinazolin-8-amine has a molecular weight of 306.33 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-5,6-dihydropyrimido[4,5-f]quinazolin-8-amine is sourced from PubChem (CID 54031145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).