3-butan-2-yl-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione

C23H24N4O4 — CID 53100980

IUPAC3-butan-2-yl-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
SMILESCCOc1ccccc1-c1noc(Cn2c(=O)n(C(C)CC)c(=O)c3ccccc32)n1
InChIInChI=1S/C23H24N4O4/c1-4-15(3)27-22(28)16-10-6-8-12-18(16)26(23(27)29)14-20-24-21(25-31-20)17-11-7-9-13-19(17)30-5-2/h6-13,15H,4-5,14H2,1-3H3
InChIKeyDITVQRRBUZBKAD-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.63
Rot. Bonds7

About 3-butan-2-yl-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione

3-butan-2-yl-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione (PubChem CID 53100980) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-butan-2-yl-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
PubChem CID53100980
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name3-butan-2-yl-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
SMILESCCOc1ccccc1-c1noc(Cn2c(=O)n(C(C)CC)c(=O)c3ccccc32)n1
InChIInChI=1S/C23H24N4O4/c1-4-15(3)27-22(28)16-10-6-8-12-18(16)26(23(27)29)14-20-24-21(25-31-20)17-11-7-9-13-19(17)30-5-2/h6-13,15H,4-5,14H2,1-3H3
InChIKeyDITVQRRBUZBKAD-UHFFFAOYSA-N
XLogP3.63
TPSA92.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The IUPAC name of 3-butan-2-yl-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione (CID 53100980) is 3-butan-2-yl-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 3-butan-2-yl-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 3-butan-2-yl-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione is CCOc1ccccc1-c1noc(Cn2c(=O)n(C(C)CC)c(=O)c3ccccc32)n1.
What is the InChIKey of 3-butan-2-yl-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The InChIKey is DITVQRRBUZBKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-4-15(3)27-22(28)16-10-6-8-12-18(16)26(23(27)29)14-20-24-21(25-31-20)17-11-7-9-13-19(17)30-5-2/h6-13,15H,4-5,14H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
3-butan-2-yl-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione has a molecular weight of 420.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 53100980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).