N-[4-[[(2-chloro-5-methylquinazolin-4-yl)amino]methyl]phenyl]-4-fluorobenzamide

C23H18ClFN4O — CID 44819220

IUPACN-[4-[[(2-chloro-5-methylquinazolin-4-yl)amino]methyl]phenyl]-4-fluorobenzamide
SMILESCc1cccc2nc(Cl)nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c12
InChIInChI=1S/C23H18ClFN4O/c1-14-3-2-4-19-20(14)21(29-23(24)28-19)26-13-15-5-11-18(12-6-15)27-22(30)16-7-9-17(25)10-8-16/h2-12H,13H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyUAIKOCTZVUXZEQ-UHFFFAOYSA-N
MW420.88 g/mol
LogP5.60
Rot. Bonds5

About N-[4-[[(2-chloro-5-methylquinazolin-4-yl)amino]methyl]phenyl]-4-fluorobenzamide

N-[4-[[(2-chloro-5-methylquinazolin-4-yl)amino]methyl]phenyl]-4-fluorobenzamide (PubChem CID 44819220) has the molecular formula C23H18ClFN4O and a molecular weight of 420.88 g/mol. Its IUPAC name is N-[4-[[(2-chloro-5-methylquinazolin-4-yl)amino]methyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[(2-chloro-5-methylquinazolin-4-yl)amino]methyl]phenyl]-4-fluorobenzamide
PubChem CID44819220
Molecular FormulaC23H18ClFN4O
Molecular Weight420.88 g/mol
Exact Mass420.12
IUPAC NameN-[4-[[(2-chloro-5-methylquinazolin-4-yl)amino]methyl]phenyl]-4-fluorobenzamide
SMILESCc1cccc2nc(Cl)nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c12
InChIInChI=1S/C23H18ClFN4O/c1-14-3-2-4-19-20(14)21(29-23(24)28-19)26-13-15-5-11-18(12-6-15)27-22(30)16-7-9-17(25)10-8-16/h2-12H,13H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyUAIKOCTZVUXZEQ-UHFFFAOYSA-N
XLogP5.60
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.88
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[4-[(4-fluorophenyl)methylamino]phenyl]benzamide
CID 112982456
N-(4-fluorophenyl)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzamide
CID 133404406
N-[4-[1-[(2-chloro-8-methylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide
CID 87630675
4-fluoro-N-[4-[(2-methylphenyl)methylamino]phenyl]benzamide
CID 112982011
methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate
CID 86670615
4-N-(4-fluorophenyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047271
1-N-[(4-fluorophenyl)methyl]-4-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109047255
N-[4-[[[2-(diethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 68945794
N-[4-[[[2-(diethylamino)-6-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 25024736
4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 68940813
4-fluoro-N-[6-[(4-methylphenyl)methylamino]-3-pyridinyl]benzamide
CID 113011762
N-[6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-methylbenzamide
CID 113012110

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2-chloro-5-methylquinazolin-4-yl)amino]methyl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[[(2-chloro-5-methylquinazolin-4-yl)amino]methyl]phenyl]-4-fluorobenzamide (CID 44819220) is N-[4-[[(2-chloro-5-methylquinazolin-4-yl)amino]methyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[[(2-chloro-5-methylquinazolin-4-yl)amino]methyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[[(2-chloro-5-methylquinazolin-4-yl)amino]methyl]phenyl]-4-fluorobenzamide is Cc1cccc2nc(Cl)nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c12.
What is the InChIKey of N-[4-[[(2-chloro-5-methylquinazolin-4-yl)amino]methyl]phenyl]-4-fluorobenzamide?
The InChIKey is UAIKOCTZVUXZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O/c1-14-3-2-4-19-20(14)21(29-23(24)28-19)26-13-15-5-11-18(12-6-15)27-22(30)16-7-9-17(25)10-8-16/h2-12H,13H2,1H3,(H,27,30)(H,26,28,29).
What are the key properties of N-[4-[[(2-chloro-5-methylquinazolin-4-yl)amino]methyl]phenyl]-4-fluorobenzamide?
N-[4-[[(2-chloro-5-methylquinazolin-4-yl)amino]methyl]phenyl]-4-fluorobenzamide has a molecular weight of 420.88 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2-chloro-5-methylquinazolin-4-yl)amino]methyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 44819220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).