3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-diethoxy-1H-quinazoline-2,4-dione

C22H26N2O6 — CID 3240040

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-diethoxy-1H-quinazoline-2,4-dione
SMILESCCOc1cc2[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c(=O)c2cc1OCC
InChIInChI=1S/C22H26N2O6/c1-5-29-19-12-15-16(13-20(19)30-6-2)23-22(26)24(21(15)25)10-9-14-7-8-17(27-3)18(11-14)28-4/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,23,26)
InChIKeySSFMZJBPSKQJNT-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.75
Rot. Bonds9

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-diethoxy-1H-quinazoline-2,4-dione

3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-diethoxy-1H-quinazoline-2,4-dione (PubChem CID 3240040) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-diethoxy-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-diethoxy-1H-quinazoline-2,4-dione
PubChem CID3240040
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-diethoxy-1H-quinazoline-2,4-dione
SMILESCCOc1cc2[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c(=O)c2cc1OCC
InChIInChI=1S/C22H26N2O6/c1-5-29-19-12-15-16(13-20(19)30-6-2)23-22(26)24(21(15)25)10-9-14-7-8-17(27-3)18(11-14)28-4/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,23,26)
InChIKeySSFMZJBPSKQJNT-UHFFFAOYSA-N
XLogP2.75
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-diethoxy-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-diethoxy-1H-quinazoline-2,4-dione (CID 3240040) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-diethoxy-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-diethoxy-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-diethoxy-1H-quinazoline-2,4-dione is CCOc1cc2[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c(=O)c2cc1OCC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-diethoxy-1H-quinazoline-2,4-dione?
The InChIKey is SSFMZJBPSKQJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-5-29-19-12-15-16(13-20(19)30-6-2)23-22(26)24(21(15)25)10-9-14-7-8-17(27-3)18(11-14)28-4/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,23,26).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-diethoxy-1H-quinazoline-2,4-dione?
3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-diethoxy-1H-quinazoline-2,4-dione has a molecular weight of 414.46 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-diethoxy-1H-quinazoline-2,4-dione is sourced from PubChem (CID 3240040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).