3-[(3-benzyl-4-oxoquinazolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C21H18N4O4 — CID 168560116

IUPAC3-[(3-benzyl-4-oxoquinazolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc3ncn(Cc4ccccc4)c(=O)c3c2)C(=O)N1CCO
InChIInChI=1S/C21H18N4O4/c26-9-8-25-19(27)11-18(21(25)29)23-15-6-7-17-16(10-15)20(28)24(13-22-17)12-14-4-2-1-3-5-14/h1-7,10-11,13,23,26H,8-9,12H2
InChIKeyKXBAGARNYVXAHF-UHFFFAOYSA-N
MW390.40 g/mol
LogP1.10
Rot. Bonds6

About 3-[(3-benzyl-4-oxoquinazolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[(3-benzyl-4-oxoquinazolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168560116) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 3-[(3-benzyl-4-oxoquinazolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[(3-benzyl-4-oxoquinazolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168560116
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name3-[(3-benzyl-4-oxoquinazolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc3ncn(Cc4ccccc4)c(=O)c3c2)C(=O)N1CCO
InChIInChI=1S/C21H18N4O4/c26-9-8-25-19(27)11-18(21(25)29)23-15-6-7-17-16(10-15)20(28)24(13-22-17)12-14-4-2-1-3-5-14/h1-7,10-11,13,23,26H,8-9,12H2
InChIKeyKXBAGARNYVXAHF-UHFFFAOYSA-N
XLogP1.10
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(3-benzyl-4-oxoquinazolin-6-yl)-2-hydroxyacetamide
CID 25155077
1-(2-hydroxyethyl)-3-[4-(3-phenylpropoxy)anilino]pyrrole-2,5-dione
CID 168560103
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
CID 168557915
3-benzyl-7-hydrazinylquinazolin-4-one
CID 69437236
2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide
CID 168556316
1-(2-hydroxyethyl)-3-[4-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
CID 168557966
3-benzylpyrido[4,3-d]pyrimidin-4-one
CID 102429043
3-benzyl-6-hydroxy-7-methylquinazolin-4-one
CID 58824218
3-(4-chloroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 16647871
3-[3-(dimethylamino)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556942
2-[[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoacetic acid
CID 44574768

Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzyl-4-oxoquinazolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[(3-benzyl-4-oxoquinazolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168560116) is 3-[(3-benzyl-4-oxoquinazolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[(3-benzyl-4-oxoquinazolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[(3-benzyl-4-oxoquinazolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2ccc3ncn(Cc4ccccc4)c(=O)c3c2)C(=O)N1CCO.
What is the InChIKey of 3-[(3-benzyl-4-oxoquinazolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is KXBAGARNYVXAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c26-9-8-25-19(27)11-18(21(25)29)23-15-6-7-17-16(10-15)20(28)24(13-22-17)12-14-4-2-1-3-5-14/h1-7,10-11,13,23,26H,8-9,12H2.
What are the key properties of 3-[(3-benzyl-4-oxoquinazolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[(3-benzyl-4-oxoquinazolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 390.40 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-benzyl-4-oxoquinazolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168560116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).