4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid

C23H15ClF2N4O3 — CID 140638577

IUPAC4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
SMILESO=C(Nc1cccc(CNc2ncnc3c(C(=O)O)cccc23)c1)c1c(F)cc(Cl)cc1F
InChIInChI=1S/C23H15ClF2N4O3/c24-13-8-17(25)19(18(26)9-13)22(31)30-14-4-1-3-12(7-14)10-27-21-15-5-2-6-16(23(32)33)20(15)28-11-29-21/h1-9,11H,10H2,(H,30,31)(H,32,33)(H,27,28,29)
InChIKeyCNYOZLROHHONFU-UHFFFAOYSA-N
MW468.85 g/mol
LogP5.12
Rot. Bonds6

About 4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid

4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid (PubChem CID 140638577) has the molecular formula C23H15ClF2N4O3 and a molecular weight of 468.85 g/mol. Its IUPAC name is 4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
PubChem CID140638577
Molecular FormulaC23H15ClF2N4O3
Molecular Weight468.85 g/mol
Exact Mass468.08
IUPAC Name4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
SMILESO=C(Nc1cccc(CNc2ncnc3c(C(=O)O)cccc23)c1)c1c(F)cc(Cl)cc1F
InChIInChI=1S/C23H15ClF2N4O3/c24-13-8-17(25)19(18(26)9-13)22(31)30-14-4-1-3-12(7-14)10-27-21-15-5-2-6-16(23(32)33)20(15)28-11-29-21/h1-9,11H,10H2,(H,30,31)(H,32,33)(H,27,28,29)
InChIKeyCNYOZLROHHONFU-UHFFFAOYSA-N
XLogP5.12
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.85
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid (CID 140638577) is 4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid is O=C(Nc1cccc(CNc2ncnc3c(C(=O)O)cccc23)c1)c1c(F)cc(Cl)cc1F.
What is the InChIKey of 4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The InChIKey is CNYOZLROHHONFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF2N4O3/c24-13-8-17(25)19(18(26)9-13)22(31)30-14-4-1-3-12(7-14)10-27-21-15-5-2-6-16(23(32)33)20(15)28-11-29-21/h1-9,11H,10H2,(H,30,31)(H,32,33)(H,27,28,29).
What are the key properties of 4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid has a molecular weight of 468.85 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 140638577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).