4-N-benzyl-2-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine

C23H18ClF3N4 — CID 45382115

IUPAC4-N-benzyl-2-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine
SMILESFC(F)(F)c1cc(CNc2nc(NCc3ccccc3)c3ccccc3n2)ccc1Cl
InChIInChI=1S/C23H18ClF3N4/c24-19-11-10-16(12-18(19)23(25,26)27)14-29-22-30-20-9-5-4-8-17(20)21(31-22)28-13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H2,28,29,30,31)
InChIKeyMHWSMAFSEPLLMY-UHFFFAOYSA-N
MW442.87 g/mol
LogP6.53
Rot. Bonds6

About 4-N-benzyl-2-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine

4-N-benzyl-2-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine (PubChem CID 45382115) has the molecular formula C23H18ClF3N4 and a molecular weight of 442.87 g/mol. Its IUPAC name is 4-N-benzyl-2-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine
PubChem CID45382115
Molecular FormulaC23H18ClF3N4
Molecular Weight442.87 g/mol
Exact Mass442.12
IUPAC Name4-N-benzyl-2-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine
SMILESFC(F)(F)c1cc(CNc2nc(NCc3ccccc3)c3ccccc3n2)ccc1Cl
InChIInChI=1S/C23H18ClF3N4/c24-19-11-10-16(12-18(19)23(25,26)27)14-29-22-30-20-9-5-4-8-17(20)21(31-22)28-13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H2,28,29,30,31)
InChIKeyMHWSMAFSEPLLMY-UHFFFAOYSA-N
XLogP6.53
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.87
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine (CID 45382115) is 4-N-benzyl-2-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine is FC(F)(F)c1cc(CNc2nc(NCc3ccccc3)c3ccccc3n2)ccc1Cl.
What is the InChIKey of 4-N-benzyl-2-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine?
The InChIKey is MHWSMAFSEPLLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4/c24-19-11-10-16(12-18(19)23(25,26)27)14-29-22-30-20-9-5-4-8-17(20)21(31-22)28-13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H2,28,29,30,31).
What are the key properties of 4-N-benzyl-2-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine?
4-N-benzyl-2-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine has a molecular weight of 442.87 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 45382115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).