4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylic acid

C25H22N4O4 — CID 140638504

IUPAC4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylic acid
SMILESCOc1ccc(C(=O)N(C)c2cccc(CNc3ncnc4c(C(=O)O)cccc34)c2)cc1
InChIInChI=1S/C25H22N4O4/c1-29(24(30)17-9-11-19(33-2)12-10-17)18-6-3-5-16(13-18)14-26-23-20-7-4-8-21(25(31)32)22(20)27-15-28-23/h3-13,15H,14H2,1-2H3,(H,31,32)(H,26,27,28)
InChIKeyKMIUHNJTALIUBN-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.23
Rot. Bonds7

About 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylic acid

4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylic acid (PubChem CID 140638504) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylic acid
PubChem CID140638504
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylic acid
SMILESCOc1ccc(C(=O)N(C)c2cccc(CNc3ncnc4c(C(=O)O)cccc34)c2)cc1
InChIInChI=1S/C25H22N4O4/c1-29(24(30)17-9-11-19(33-2)12-10-17)18-6-3-5-16(13-18)14-26-23-20-7-4-8-21(25(31)32)22(20)27-15-28-23/h3-13,15H,14H2,1-2H3,(H,31,32)(H,26,27,28)
InChIKeyKMIUHNJTALIUBN-UHFFFAOYSA-N
XLogP4.23
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylic acid (CID 140638504) is 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylic acid is COc1ccc(C(=O)N(C)c2cccc(CNc3ncnc4c(C(=O)O)cccc34)c2)cc1.
What is the InChIKey of 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The InChIKey is KMIUHNJTALIUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-29(24(30)17-9-11-19(33-2)12-10-17)18-6-3-5-16(13-18)14-26-23-20-7-4-8-21(25(31)32)22(20)27-15-28-23/h3-13,15H,14H2,1-2H3,(H,31,32)(H,26,27,28).
What are the key properties of 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylic acid?
4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylic acid has a molecular weight of 442.48 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 140638504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).