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

C25H22N4O4 — CID 140638517

IUPAC4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2cc(CNc3ncnc4c(C(=O)O)cccc34)ccc2C)cc1
InChIInChI=1S/C25H22N4O4/c1-15-6-7-16(12-21(15)29-24(30)17-8-10-18(33-2)11-9-17)13-26-23-19-4-3-5-20(25(31)32)22(19)27-14-28-23/h3-12,14H,13H2,1-2H3,(H,29,30)(H,31,32)(H,26,27,28)
InChIKeyMGRBVKLOTPZEPG-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.51
Rot. Bonds7

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

4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxylic acid (PubChem CID 140638517) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxylic acid
PubChem CID140638517
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2cc(CNc3ncnc4c(C(=O)O)cccc34)ccc2C)cc1
InChIInChI=1S/C25H22N4O4/c1-15-6-7-16(12-21(15)29-24(30)17-8-10-18(33-2)11-9-17)13-26-23-19-4-3-5-20(25(31)32)22(19)27-14-28-23/h3-12,14H,13H2,1-2H3,(H,29,30)(H,31,32)(H,26,27,28)
InChIKeyMGRBVKLOTPZEPG-UHFFFAOYSA-N
XLogP4.51
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxylic acid (CID 140638517) is 4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxylic acid is COc1ccc(C(=O)Nc2cc(CNc3ncnc4c(C(=O)O)cccc34)ccc2C)cc1.
What is the InChIKey of 4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxylic acid?
The InChIKey is MGRBVKLOTPZEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-15-6-7-16(12-21(15)29-24(30)17-8-10-18(33-2)11-9-17)13-26-23-19-4-3-5-20(25(31)32)22(19)27-14-28-23/h3-12,14H,13H2,1-2H3,(H,29,30)(H,31,32)(H,26,27,28).
What are the key properties of 4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxylic acid?
4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxylic acid has a molecular weight of 442.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 140638517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).