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

C23H22N4O — CID 45382111

IUPAC4-N-benzyl-2-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine
SMILESCOc1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C23H22N4O/c1-28-19-13-11-18(12-14-19)16-25-23-26-21-10-6-5-9-20(21)22(27-23)24-15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H2,24,25,26,27)
InChIKeyTYXGSVZSAULODZ-UHFFFAOYSA-N
MW370.46 g/mol
LogP4.86
Rot. Bonds7

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

4-N-benzyl-2-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine (PubChem CID 45382111) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is 4-N-benzyl-2-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine
PubChem CID45382111
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name4-N-benzyl-2-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine
SMILESCOc1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C23H22N4O/c1-28-19-13-11-18(12-14-19)16-25-23-26-21-10-6-5-9-20(21)22(27-23)24-15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H2,24,25,26,27)
InChIKeyTYXGSVZSAULODZ-UHFFFAOYSA-N
XLogP4.86
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine (CID 45382111) is 4-N-benzyl-2-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine is COc1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of 4-N-benzyl-2-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine?
The InChIKey is TYXGSVZSAULODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O/c1-28-19-13-11-18(12-14-19)16-25-23-26-21-10-6-5-9-20(21)22(27-23)24-15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H2,24,25,26,27).
What are the key properties of 4-N-benzyl-2-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine?
4-N-benzyl-2-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine has a molecular weight of 370.46 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 45382111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).