5-(2-anilino-2-oxoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide

C25H22N4O4 — CID 135995998

IUPAC5-(2-anilino-2-oxoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3cccc(CC(=O)Nc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H22N4O4/c1-33-19-11-5-7-16(13-19)15-26-25(32)23-28-20-12-6-8-17(22(20)24(31)29-23)14-21(30)27-18-9-3-2-4-10-18/h2-13H,14-15H2,1H3,(H,26,32)(H,27,30)(H,28,29,31)
InChIKeyLJGHHXMHTIGZMH-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.04
Rot. Bonds7

About 5-(2-anilino-2-oxoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide

5-(2-anilino-2-oxoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide (PubChem CID 135995998) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 5-(2-anilino-2-oxoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound Name5-(2-anilino-2-oxoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
PubChem CID135995998
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name5-(2-anilino-2-oxoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3cccc(CC(=O)Nc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H22N4O4/c1-33-19-11-5-7-16(13-19)15-26-25(32)23-28-20-12-6-8-17(22(20)24(31)29-23)14-21(30)27-18-9-3-2-4-10-18/h2-13H,14-15H2,1H3,(H,26,32)(H,27,30)(H,28,29,31)
InChIKeyLJGHHXMHTIGZMH-UHFFFAOYSA-N
XLogP3.04
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 135566625
CID 135566625
CID 24900844
CID 24900844
CID 135996003
CID 135996003
CID 135996004
CID 135996004
CID 11854509
CID 11854509
CID 11854759
CID 11854759
CID 15994104
CID 15994104
CID 16051495
CID 16051495
CID 54584783
CID 54584783
CID 66689876
CID 66689876
CID 135982287
CID 135982287
CID 135982332
CID 135982332

Frequently Asked Questions

What is the IUPAC name of 5-(2-anilino-2-oxoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The IUPAC name of 5-(2-anilino-2-oxoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide (CID 135995998) is 5-(2-anilino-2-oxoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide.
What is the SMILES notation for 5-(2-anilino-2-oxoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The canonical SMILES for 5-(2-anilino-2-oxoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide is COc1cccc(CNC(=O)c2nc3cccc(CC(=O)Nc4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 5-(2-anilino-2-oxoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The InChIKey is LJGHHXMHTIGZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-33-19-11-5-7-16(13-19)15-26-25(32)23-28-20-12-6-8-17(22(20)24(31)29-23)14-21(30)27-18-9-3-2-4-10-18/h2-13H,14-15H2,1H3,(H,26,32)(H,27,30)(H,28,29,31).
What are the key properties of 5-(2-anilino-2-oxoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
5-(2-anilino-2-oxoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide has a molecular weight of 442.48 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-anilino-2-oxoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135995998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).