methyl 2,4-dioxo-3-[6-oxo-6-(pyridin-2-ylmethylamino)hexyl]-1H-quinazoline-7-carboxylate

C22H24N4O5 — CID 3243178

IUPACmethyl 2,4-dioxo-3-[6-oxo-6-(pyridin-2-ylmethylamino)hexyl]-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccccn3)c(=O)[nH]c2c1
InChIInChI=1S/C22H24N4O5/c1-31-21(29)15-9-10-17-18(13-15)25-22(30)26(20(17)28)12-6-2-3-8-19(27)24-14-16-7-4-5-11-23-16/h4-5,7,9-11,13H,2-3,6,8,12,14H2,1H3,(H,24,27)(H,25,30)
InChIKeyWXWXPVWQBACTPZ-UHFFFAOYSA-N
MW424.46 g/mol
LogP1.75
Rot. Bonds9

About methyl 2,4-dioxo-3-[6-oxo-6-(pyridin-2-ylmethylamino)hexyl]-1H-quinazoline-7-carboxylate

methyl 2,4-dioxo-3-[6-oxo-6-(pyridin-2-ylmethylamino)hexyl]-1H-quinazoline-7-carboxylate (PubChem CID 3243178) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is methyl 2,4-dioxo-3-[6-oxo-6-(pyridin-2-ylmethylamino)hexyl]-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dioxo-3-[6-oxo-6-(pyridin-2-ylmethylamino)hexyl]-1H-quinazoline-7-carboxylate
PubChem CID3243178
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Namemethyl 2,4-dioxo-3-[6-oxo-6-(pyridin-2-ylmethylamino)hexyl]-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccccn3)c(=O)[nH]c2c1
InChIInChI=1S/C22H24N4O5/c1-31-21(29)15-9-10-17-18(13-15)25-22(30)26(20(17)28)12-6-2-3-8-19(27)24-14-16-7-4-5-11-23-16/h4-5,7,9-11,13H,2-3,6,8,12,14H2,1H3,(H,24,27)(H,25,30)
InChIKeyWXWXPVWQBACTPZ-UHFFFAOYSA-N
XLogP1.75
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dioxo-3-[6-oxo-6-(pyridin-2-ylmethylamino)hexyl]-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2,4-dioxo-3-[6-oxo-6-(pyridin-2-ylmethylamino)hexyl]-1H-quinazoline-7-carboxylate (CID 3243178) is methyl 2,4-dioxo-3-[6-oxo-6-(pyridin-2-ylmethylamino)hexyl]-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2,4-dioxo-3-[6-oxo-6-(pyridin-2-ylmethylamino)hexyl]-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2,4-dioxo-3-[6-oxo-6-(pyridin-2-ylmethylamino)hexyl]-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccccn3)c(=O)[nH]c2c1.
What is the InChIKey of methyl 2,4-dioxo-3-[6-oxo-6-(pyridin-2-ylmethylamino)hexyl]-1H-quinazoline-7-carboxylate?
The InChIKey is WXWXPVWQBACTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-31-21(29)15-9-10-17-18(13-15)25-22(30)26(20(17)28)12-6-2-3-8-19(27)24-14-16-7-4-5-11-23-16/h4-5,7,9-11,13H,2-3,6,8,12,14H2,1H3,(H,24,27)(H,25,30).
What are the key properties of methyl 2,4-dioxo-3-[6-oxo-6-(pyridin-2-ylmethylamino)hexyl]-1H-quinazoline-7-carboxylate?
methyl 2,4-dioxo-3-[6-oxo-6-(pyridin-2-ylmethylamino)hexyl]-1H-quinazoline-7-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dioxo-3-[6-oxo-6-(pyridin-2-ylmethylamino)hexyl]-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 3243178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).