3-butyl-7-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione

C22H22N4O5 — CID 53061269

IUPAC3-butyl-7-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
SMILESCCCCn1c(=O)[nH]c2cc(-c3nc(-c4cccc(OC)c4OC)no3)ccc2c1=O
InChIInChI=1S/C22H22N4O5/c1-4-5-11-26-21(27)14-10-9-13(12-16(14)23-22(26)28)20-24-19(25-31-20)15-7-6-8-17(29-2)18(15)30-3/h6-10,12H,4-5,11H2,1-3H3,(H,23,28)
InChIKeyOFGPTMNBPRGTDY-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.22
Rot. Bonds7

About 3-butyl-7-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione

3-butyl-7-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione (PubChem CID 53061269) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 3-butyl-7-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-butyl-7-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
PubChem CID53061269
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name3-butyl-7-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
SMILESCCCCn1c(=O)[nH]c2cc(-c3nc(-c4cccc(OC)c4OC)no3)ccc2c1=O
InChIInChI=1S/C22H22N4O5/c1-4-5-11-26-21(27)14-10-9-13(12-16(14)23-22(26)28)20-24-19(25-31-20)15-7-6-8-17(29-2)18(15)30-3/h6-10,12H,4-5,11H2,1-3H3,(H,23,28)
InChIKeyOFGPTMNBPRGTDY-UHFFFAOYSA-N
XLogP3.22
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-butyl-7-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

3-[(3-methoxyphenyl)methyl]-7-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
CID 53061240
7-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-(2-phenylethyl)-1H-quinazoline-2,4-dione
CID 53061396
7-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-methoxyethyl)-1H-quinazoline-2,4-dione
CID 53061281
3-(3-phenylpropyl)-7-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
CID 53061324
3-(3-phenylpropyl)-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
CID 53061322
3-[(4-fluorophenyl)methyl]-7-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-quinazoline-2,4-dione
CID 53061368
3-[(3-chlorophenyl)methyl]-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
CID 53061366
3-butyl-5,6-dimethoxy-1H-quinazoline-2,4-dione
CID 54253740
7-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
CID 53065487
5-(4-chloro-3-nitrophenyl)-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 23008260
5-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylpyridin-2-one
CID 83274624
1-[3-[5-(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 154861667

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-butyl-7-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione (CID 53061269) is 3-butyl-7-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-butyl-7-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-butyl-7-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione is CCCCn1c(=O)[nH]c2cc(-c3nc(-c4cccc(OC)c4OC)no3)ccc2c1=O.
What is the InChIKey of 3-butyl-7-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione?
The InChIKey is OFGPTMNBPRGTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-4-5-11-26-21(27)14-10-9-13(12-16(14)23-22(26)28)20-24-19(25-31-20)15-7-6-8-17(29-2)18(15)30-3/h6-10,12H,4-5,11H2,1-3H3,(H,23,28).
What are the key properties of 3-butyl-7-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione?
3-butyl-7-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione has a molecular weight of 422.44 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 53061269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).