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

C23H18ClN5O2 — CID 66763440

IUPAC4-[[3-[(3-chlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cccc(Cl)c4)c3)ncnc12
InChIInChI=1S/C23H18ClN5O2/c24-16-6-2-5-15(11-16)23(31)29-17-7-1-4-14(10-17)12-26-22-19-9-3-8-18(21(25)30)20(19)27-13-28-22/h1-11,13H,12H2,(H2,25,30)(H,29,31)(H,26,27,28)
InChIKeyUFVBHPSYTMXORI-UHFFFAOYSA-N
MW431.88 g/mol
LogP4.25
Rot. Bonds6

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

4-[[3-[(3-chlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66763440) has the molecular formula C23H18ClN5O2 and a molecular weight of 431.88 g/mol. Its IUPAC name is 4-[[3-[(3-chlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[(3-chlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66763440
Molecular FormulaC23H18ClN5O2
Molecular Weight431.88 g/mol
Exact Mass431.11
IUPAC Name4-[[3-[(3-chlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cccc(Cl)c4)c3)ncnc12
InChIInChI=1S/C23H18ClN5O2/c24-16-6-2-5-15(11-16)23(31)29-17-7-1-4-14(10-17)12-26-22-19-9-3-8-18(21(25)30)20(19)27-13-28-22/h1-11,13H,12H2,(H2,25,30)(H,29,31)(H,26,27,28)
InChIKeyUFVBHPSYTMXORI-UHFFFAOYSA-N
XLogP4.25
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-chlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[(3-chlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66763440) is 4-[[3-[(3-chlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[(3-chlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[(3-chlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cccc(Cl)c4)c3)ncnc12.
What is the InChIKey of 4-[[3-[(3-chlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is UFVBHPSYTMXORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O2/c24-16-6-2-5-15(11-16)23(31)29-17-7-1-4-14(10-17)12-26-22-19-9-3-8-18(21(25)30)20(19)27-13-28-22/h1-11,13H,12H2,(H2,25,30)(H,29,31)(H,26,27,28).
What are the key properties of 4-[[3-[(3-chlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[(3-chlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 431.88 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-chlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).