7-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxylic acid

C19H19N3O4 — CID 69268881

IUPAC7-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ncnc2c1CCN(C(C1=CC=CCC1)C1=COC=CO1)C2
InChIInChI=1S/C19H19N3O4/c23-19(24)17-14-6-7-22(10-15(14)20-12-21-17)18(13-4-2-1-3-5-13)16-11-25-8-9-26-16/h1-2,4,8-9,11-12,18H,3,5-7,10H2,(H,23,24)
InChIKeyUZULGYRQXZALTK-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.54
Rot. Bonds4

About 7-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxylic acid

7-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxylic acid (PubChem CID 69268881) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 7-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name7-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxylic acid
PubChem CID69268881
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name7-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ncnc2c1CCN(C(C1=CC=CCC1)C1=COC=CO1)C2
InChIInChI=1S/C19H19N3O4/c23-19(24)17-14-6-7-22(10-15(14)20-12-21-17)18(13-4-2-1-3-5-13)16-11-25-8-9-26-16/h1-2,4,8-9,11-12,18H,3,5-7,10H2,(H,23,24)
InChIKeyUZULGYRQXZALTK-UHFFFAOYSA-N
XLogP2.54
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxylic acid?
The IUPAC name of 7-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxylic acid (CID 69268881) is 7-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 7-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 7-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxylic acid is O=C(O)c1ncnc2c1CCN(C(C1=CC=CCC1)C1=COC=CO1)C2.
What is the InChIKey of 7-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxylic acid?
The InChIKey is UZULGYRQXZALTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c23-19(24)17-14-6-7-22(10-15(14)20-12-21-17)18(13-4-2-1-3-5-13)16-11-25-8-9-26-16/h1-2,4,8-9,11-12,18H,3,5-7,10H2,(H,23,24).
What are the key properties of 7-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxylic acid?
7-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxylic acid has a molecular weight of 353.38 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 69268881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).