methyl 2-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate

C20H19N3O6 — CID 135725643

IUPACmethyl 2-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3ccccc3NCCO)nc2c1
InChIInChI=1S/C20H19N3O6/c1-28-19(26)12-6-7-13-16(10-12)22-17(23-18(13)25)11-29-20(27)14-4-2-3-5-15(14)21-8-9-24/h2-7,10,21,24H,8-9,11H2,1H3,(H,22,23,25)
InChIKeyJCOIIVUOAFCBHH-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.47
Rot. Bonds7

About methyl 2-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135725643) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is methyl 2-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135725643
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Namemethyl 2-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3ccccc3NCCO)nc2c1
InChIInChI=1S/C20H19N3O6/c1-28-19(26)12-6-7-13-16(10-12)22-17(23-18(13)25)11-29-20(27)14-4-2-3-5-15(14)21-8-9-24/h2-7,10,21,24H,8-9,11H2,1H3,(H,22,23,25)
InChIKeyJCOIIVUOAFCBHH-UHFFFAOYSA-N
XLogP1.47
TPSA130.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135725643) is methyl 2-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3ccccc3NCCO)nc2c1.
What is the InChIKey of methyl 2-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is JCOIIVUOAFCBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-28-19(26)12-6-7-13-16(10-12)22-17(23-18(13)25)11-29-20(27)14-4-2-3-5-15(14)21-8-9-24/h2-7,10,21,24H,8-9,11H2,1H3,(H,22,23,25).
What are the key properties of methyl 2-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 397.39 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135725643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).