3-[2-[4-(diethylamino)phenyl]-2-oxoethyl]-1-methyl-2,4-dioxoquinazoline-6-carboxylic acid

C22H23N3O5 — CID 91224254

IUPAC3-[2-[4-(diethylamino)phenyl]-2-oxoethyl]-1-methyl-2,4-dioxoquinazoline-6-carboxylic acid
SMILESCCN(CC)c1ccc(C(=O)Cn2c(=O)c3cc(C(=O)O)ccc3n(C)c2=O)cc1
InChIInChI=1S/C22H23N3O5/c1-4-24(5-2)16-9-6-14(7-10-16)19(26)13-25-20(27)17-12-15(21(28)29)8-11-18(17)23(3)22(25)30/h6-12H,4-5,13H2,1-3H3,(H,28,29)
InChIKeyIOZHFIWXHFSQDC-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.13
Rot. Bonds7

About 3-[2-[4-(diethylamino)phenyl]-2-oxoethyl]-1-methyl-2,4-dioxoquinazoline-6-carboxylic acid

3-[2-[4-(diethylamino)phenyl]-2-oxoethyl]-1-methyl-2,4-dioxoquinazoline-6-carboxylic acid (PubChem CID 91224254) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-[2-[4-(diethylamino)phenyl]-2-oxoethyl]-1-methyl-2,4-dioxoquinazoline-6-carboxylic acid.

Molecular Properties

Compound Name3-[2-[4-(diethylamino)phenyl]-2-oxoethyl]-1-methyl-2,4-dioxoquinazoline-6-carboxylic acid
PubChem CID91224254
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name3-[2-[4-(diethylamino)phenyl]-2-oxoethyl]-1-methyl-2,4-dioxoquinazoline-6-carboxylic acid
SMILESCCN(CC)c1ccc(C(=O)Cn2c(=O)c3cc(C(=O)O)ccc3n(C)c2=O)cc1
InChIInChI=1S/C22H23N3O5/c1-4-24(5-2)16-9-6-14(7-10-16)19(26)13-25-20(27)17-12-15(21(28)29)8-11-18(17)23(3)22(25)30/h6-12H,4-5,13H2,1-3H3,(H,28,29)
InChIKeyIOZHFIWXHFSQDC-UHFFFAOYSA-N
XLogP2.13
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(diethylamino)phenyl]-2-oxoethyl]-1-methyl-2,4-dioxoquinazoline-6-carboxylic acid?
The IUPAC name of 3-[2-[4-(diethylamino)phenyl]-2-oxoethyl]-1-methyl-2,4-dioxoquinazoline-6-carboxylic acid (CID 91224254) is 3-[2-[4-(diethylamino)phenyl]-2-oxoethyl]-1-methyl-2,4-dioxoquinazoline-6-carboxylic acid.
What is the SMILES notation for 3-[2-[4-(diethylamino)phenyl]-2-oxoethyl]-1-methyl-2,4-dioxoquinazoline-6-carboxylic acid?
The canonical SMILES for 3-[2-[4-(diethylamino)phenyl]-2-oxoethyl]-1-methyl-2,4-dioxoquinazoline-6-carboxylic acid is CCN(CC)c1ccc(C(=O)Cn2c(=O)c3cc(C(=O)O)ccc3n(C)c2=O)cc1.
What is the InChIKey of 3-[2-[4-(diethylamino)phenyl]-2-oxoethyl]-1-methyl-2,4-dioxoquinazoline-6-carboxylic acid?
The InChIKey is IOZHFIWXHFSQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-4-24(5-2)16-9-6-14(7-10-16)19(26)13-25-20(27)17-12-15(21(28)29)8-11-18(17)23(3)22(25)30/h6-12H,4-5,13H2,1-3H3,(H,28,29).
What are the key properties of 3-[2-[4-(diethylamino)phenyl]-2-oxoethyl]-1-methyl-2,4-dioxoquinazoline-6-carboxylic acid?
3-[2-[4-(diethylamino)phenyl]-2-oxoethyl]-1-methyl-2,4-dioxoquinazoline-6-carboxylic acid has a molecular weight of 409.44 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(diethylamino)phenyl]-2-oxoethyl]-1-methyl-2,4-dioxoquinazoline-6-carboxylic acid is sourced from PubChem (CID 91224254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).