1-benzyl-5-phenylpyrido[2,3-d]pyrimidin-8-ium-2,4-dione

C20H16N3O2+ — CID 78578254

IUPAC1-benzyl-5-phenylpyrido[2,3-d]pyrimidin-8-ium-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c2[nH+]ccc(-c3ccccc3)c12
InChIInChI=1S/C20H15N3O2/c24-19-17-16(15-9-5-2-6-10-15)11-12-21-18(17)23(20(25)22-19)13-14-7-3-1-4-8-14/h1-12H,13H2,(H,22,24,25)/p+1
InChIKeyKLPRTYLHLGHWML-UHFFFAOYSA-O
MW330.37 g/mol
LogP2.22
Rot. Bonds3

About 1-benzyl-5-phenylpyrido[2,3-d]pyrimidin-8-ium-2,4-dione

1-benzyl-5-phenylpyrido[2,3-d]pyrimidin-8-ium-2,4-dione (PubChem CID 78578254) has the molecular formula C20H16N3O2+ and a molecular weight of 330.37 g/mol. Its IUPAC name is 1-benzyl-5-phenylpyrido[2,3-d]pyrimidin-8-ium-2,4-dione.

Molecular Properties

Compound Name1-benzyl-5-phenylpyrido[2,3-d]pyrimidin-8-ium-2,4-dione
PubChem CID78578254
Molecular FormulaC20H16N3O2+
Molecular Weight330.37 g/mol
Exact Mass330.12
IUPAC Name1-benzyl-5-phenylpyrido[2,3-d]pyrimidin-8-ium-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c2[nH+]ccc(-c3ccccc3)c12
InChIInChI=1S/C20H15N3O2/c24-19-17-16(15-9-5-2-6-10-15)11-12-21-18(17)23(20(25)22-19)13-14-7-3-1-4-8-14/h1-12H,13H2,(H,22,24,25)/p+1
InChIKeyKLPRTYLHLGHWML-UHFFFAOYSA-O
XLogP2.22
TPSA69.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-phenylpyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
The IUPAC name of 1-benzyl-5-phenylpyrido[2,3-d]pyrimidin-8-ium-2,4-dione (CID 78578254) is 1-benzyl-5-phenylpyrido[2,3-d]pyrimidin-8-ium-2,4-dione.
What is the SMILES notation for 1-benzyl-5-phenylpyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
The canonical SMILES for 1-benzyl-5-phenylpyrido[2,3-d]pyrimidin-8-ium-2,4-dione is O=c1[nH]c(=O)n(Cc2ccccc2)c2[nH+]ccc(-c3ccccc3)c12.
What is the InChIKey of 1-benzyl-5-phenylpyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
The InChIKey is KLPRTYLHLGHWML-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15N3O2/c24-19-17-16(15-9-5-2-6-10-15)11-12-21-18(17)23(20(25)22-19)13-14-7-3-1-4-8-14/h1-12H,13H2,(H,22,24,25)/p+1.
What are the key properties of 1-benzyl-5-phenylpyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
1-benzyl-5-phenylpyrido[2,3-d]pyrimidin-8-ium-2,4-dione has a molecular weight of 330.37 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-phenylpyrido[2,3-d]pyrimidin-8-ium-2,4-dione is sourced from PubChem (CID 78578254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).