4-N-benzyl-2-N-[(4-chlorophenyl)methyl]quinazoline-2,4-diamine

C22H19ClN4 — CID 45382112

IUPAC4-N-benzyl-2-N-[(4-chlorophenyl)methyl]quinazoline-2,4-diamine
SMILESClc1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C22H19ClN4/c23-18-12-10-17(11-13-18)15-25-22-26-20-9-5-4-8-19(20)21(27-22)24-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H2,24,25,26,27)
InChIKeyKCDZBWPEBMABGI-UHFFFAOYSA-N
MW374.88 g/mol
LogP5.51
Rot. Bonds6

About 4-N-benzyl-2-N-[(4-chlorophenyl)methyl]quinazoline-2,4-diamine

4-N-benzyl-2-N-[(4-chlorophenyl)methyl]quinazoline-2,4-diamine (PubChem CID 45382112) has the molecular formula C22H19ClN4 and a molecular weight of 374.88 g/mol. Its IUPAC name is 4-N-benzyl-2-N-[(4-chlorophenyl)methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-[(4-chlorophenyl)methyl]quinazoline-2,4-diamine
PubChem CID45382112
Molecular FormulaC22H19ClN4
Molecular Weight374.88 g/mol
Exact Mass374.13
IUPAC Name4-N-benzyl-2-N-[(4-chlorophenyl)methyl]quinazoline-2,4-diamine
SMILESClc1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C22H19ClN4/c23-18-12-10-17(11-13-18)15-25-22-26-20-9-5-4-8-19(20)21(27-22)24-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H2,24,25,26,27)
InChIKeyKCDZBWPEBMABGI-UHFFFAOYSA-N
XLogP5.51
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.88
LogP ≤ 55.51
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-chlorophenyl)methyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-[(4-chlorophenyl)methyl]quinazoline-2,4-diamine (CID 45382112) is 4-N-benzyl-2-N-[(4-chlorophenyl)methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-[(4-chlorophenyl)methyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-[(4-chlorophenyl)methyl]quinazoline-2,4-diamine is Clc1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of 4-N-benzyl-2-N-[(4-chlorophenyl)methyl]quinazoline-2,4-diamine?
The InChIKey is KCDZBWPEBMABGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4/c23-18-12-10-17(11-13-18)15-25-22-26-20-9-5-4-8-19(20)21(27-22)24-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H2,24,25,26,27).
What are the key properties of 4-N-benzyl-2-N-[(4-chlorophenyl)methyl]quinazoline-2,4-diamine?
4-N-benzyl-2-N-[(4-chlorophenyl)methyl]quinazoline-2,4-diamine has a molecular weight of 374.88 g/mol, XLogP of 5.51, 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-chlorophenyl)methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 45382112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).