2-(1,4-dioxan-2-ylmethoxy)-9-methyliodanuidyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C18H20IN2O4- — CID 163491913

IUPAC2-(1,4-dioxan-2-ylmethoxy)-9-methyliodanuidyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESC[I-]c1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIInChI=1S/C18H20IN2O4/c1-19-13-2-3-15-12(8-13)4-5-21-16(15)9-17(20-18(21)22)25-11-14-10-23-6-7-24-14/h2-3,8-9,14H,4-7,10-11H2,1H3/q-1
InChIKeyQVBWDWDBSJLGBW-UHFFFAOYSA-N
MW455.27 g/mol
LogP-1.85
Rot. Bonds4

About 2-(1,4-dioxan-2-ylmethoxy)-9-methyliodanuidyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-(1,4-dioxan-2-ylmethoxy)-9-methyliodanuidyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 163491913) has the molecular formula C18H20IN2O4- and a molecular weight of 455.27 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethoxy)-9-methyliodanuidyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethoxy)-9-methyliodanuidyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID163491913
Molecular FormulaC18H20IN2O4-
Molecular Weight455.27 g/mol
Exact Mass455.05
IUPAC Name2-(1,4-dioxan-2-ylmethoxy)-9-methyliodanuidyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESC[I-]c1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIInChI=1S/C18H20IN2O4/c1-19-13-2-3-15-12(8-13)4-5-21-16(15)9-17(20-18(21)22)25-11-14-10-23-6-7-24-14/h2-3,8-9,14H,4-7,10-11H2,1H3/q-1
InChIKeyQVBWDWDBSJLGBW-UHFFFAOYSA-N
XLogP-1.85
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.27
LogP ≤ 5-1.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-methyliodanuidyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-methyliodanuidyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 163491913) is 2-(1,4-dioxan-2-ylmethoxy)-9-methyliodanuidyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethoxy)-9-methyliodanuidyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethoxy)-9-methyliodanuidyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is C[I-]c1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethoxy)-9-methyliodanuidyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is QVBWDWDBSJLGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20IN2O4/c1-19-13-2-3-15-12(8-13)4-5-21-16(15)9-17(20-18(21)22)25-11-14-10-23-6-7-24-14/h2-3,8-9,14H,4-7,10-11H2,1H3/q-1.
What are the key properties of 2-(1,4-dioxan-2-ylmethoxy)-9-methyliodanuidyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(1,4-dioxan-2-ylmethoxy)-9-methyliodanuidyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 455.27 g/mol, XLogP of -1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethoxy)-9-methyliodanuidyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 163491913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).