4-[[3-[(3,4-dichlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide

C23H17Cl2N5O2 — CID 66768118

IUPAC4-[[3-[(3,4-dichlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(Cl)c(Cl)c4)c3)ncnc12
InChIInChI=1S/C23H17Cl2N5O2/c24-18-8-7-14(10-19(18)25)23(32)30-15-4-1-3-13(9-15)11-27-22-17-6-2-5-16(21(26)31)20(17)28-12-29-22/h1-10,12H,11H2,(H2,26,31)(H,30,32)(H,27,28,29)
InChIKeyVSIZGIFPGSTFOV-UHFFFAOYSA-N
MW466.33 g/mol
LogP4.90
Rot. Bonds6

About 4-[[3-[(3,4-dichlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[(3,4-dichlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66768118) has the molecular formula C23H17Cl2N5O2 and a molecular weight of 466.33 g/mol. Its IUPAC name is 4-[[3-[(3,4-dichlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[(3,4-dichlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66768118
Molecular FormulaC23H17Cl2N5O2
Molecular Weight466.33 g/mol
Exact Mass465.08
IUPAC Name4-[[3-[(3,4-dichlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(Cl)c(Cl)c4)c3)ncnc12
InChIInChI=1S/C23H17Cl2N5O2/c24-18-8-7-14(10-19(18)25)23(32)30-15-4-1-3-13(9-15)11-27-22-17-6-2-5-16(21(26)31)20(17)28-12-29-22/h1-10,12H,11H2,(H2,26,31)(H,30,32)(H,27,28,29)
InChIKeyVSIZGIFPGSTFOV-UHFFFAOYSA-N
XLogP4.90
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3,4-dichlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[(3,4-dichlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66768118) is 4-[[3-[(3,4-dichlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[(3,4-dichlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[(3,4-dichlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(Cl)c(Cl)c4)c3)ncnc12.
What is the InChIKey of 4-[[3-[(3,4-dichlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is VSIZGIFPGSTFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N5O2/c24-18-8-7-14(10-19(18)25)23(32)30-15-4-1-3-13(9-15)11-27-22-17-6-2-5-16(21(26)31)20(17)28-12-29-22/h1-10,12H,11H2,(H2,26,31)(H,30,32)(H,27,28,29).
What are the key properties of 4-[[3-[(3,4-dichlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[(3,4-dichlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 466.33 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3,4-dichlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66768118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).