1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione

C19H16N5O2+ — CID 110171741

IUPAC1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione
SMILESCn1c(=O)c2nc(-[n+]3ccccc3)c(-c3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C19H16N5O2/c1-22-16-15(18(25)23(2)19(22)26)21-17(24-11-7-4-8-12-24)14(20-16)13-9-5-3-6-10-13/h3-12H,1-2H3/q+1
InChIKeyPFEBEPWGOBIPJQ-UHFFFAOYSA-N
MW346.37 g/mol
LogP0.97
Rot. Bonds2

About 1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione

1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione (PubChem CID 110171741) has the molecular formula C19H16N5O2+ and a molecular weight of 346.37 g/mol. Its IUPAC name is 1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione
PubChem CID110171741
Molecular FormulaC19H16N5O2+
Molecular Weight346.37 g/mol
Exact Mass346.13
IUPAC Name1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione
SMILESCn1c(=O)c2nc(-[n+]3ccccc3)c(-c3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C19H16N5O2/c1-22-16-15(18(25)23(2)19(22)26)21-17(24-11-7-4-8-12-24)14(20-16)13-9-5-3-6-10-13/h3-12H,1-2H3/q+1
InChIKeyPFEBEPWGOBIPJQ-UHFFFAOYSA-N
XLogP0.97
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-6-(4-hydroxyphenyl)-1,3-dimethylpteridine-2,4-dione
CID 135442652
1,3-dimethyl-7-(4-phenylphenyl)pteridine-2,4-dione
CID 71399040
1-benzyl-7-chloro-3-methyl-6-phenylpteridine-2,4-dione
CID 11463083
(1,3-dimethyl-2,4-dioxo-6-phenylpteridin-7-yl) bis(oxolan-2-ylmethyl) phosphate
CID 110171714
7,17-dimethyl-2,12-diphenyl-4,7,10,14,17,20-hexaza-2,12-diazoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone
CID 76793666
1,3,7-trimethyl-2,4-dioxopteridine-6-carboxylic acid
CID 15359662
N-[(1,3-dimethyl-2,4-dioxopteridin-6-yl)methyl]-N-phenylacetamide
CID 10854551
1,3-dimethyl-7-phenacylpteridine-2,4-dione
CID 110171685
7-anilino-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile
CID 110172068
3,5-dimethyl-11,12-diphenyl-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 133064236
1,3-dimethyl-5,6-diphenylpyrimidine-2,4-dione
CID 576581
1,3-dimethyl-5-phenylpyrido[2,3-d]pyrimidine-2,4-dione
CID 2826307

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione?
The IUPAC name of 1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione (CID 110171741) is 1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione is Cn1c(=O)c2nc(-[n+]3ccccc3)c(-c3ccccc3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione?
The InChIKey is PFEBEPWGOBIPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N5O2/c1-22-16-15(18(25)23(2)19(22)26)21-17(24-11-7-4-8-12-24)14(20-16)13-9-5-3-6-10-13/h3-12H,1-2H3/q+1.
What are the key properties of 1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione?
1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione has a molecular weight of 346.37 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione is sourced from PubChem (CID 110171741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).