4-N-benzyl-6,7-dimethoxy-2-N-[2-(3-methoxyphenyl)ethyl]quinazoline-2,4-diamine

C26H28N4O3 — CID 10275297

IUPAC4-N-benzyl-6,7-dimethoxy-2-N-[2-(3-methoxyphenyl)ethyl]quinazoline-2,4-diamine
SMILESCOc1cccc(CCNc2nc(NCc3ccccc3)c3cc(OC)c(OC)cc3n2)c1
InChIInChI=1S/C26H28N4O3/c1-31-20-11-7-10-18(14-20)12-13-27-26-29-22-16-24(33-3)23(32-2)15-21(22)25(30-26)28-17-19-8-5-4-6-9-19/h4-11,14-16H,12-13,17H2,1-3H3,(H2,27,28,29,30)
InChIKeyJQXXGZCNNKFGTR-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.92
Rot. Bonds10

About 4-N-benzyl-6,7-dimethoxy-2-N-[2-(3-methoxyphenyl)ethyl]quinazoline-2,4-diamine

4-N-benzyl-6,7-dimethoxy-2-N-[2-(3-methoxyphenyl)ethyl]quinazoline-2,4-diamine (PubChem CID 10275297) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-N-benzyl-6,7-dimethoxy-2-N-[2-(3-methoxyphenyl)ethyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-6,7-dimethoxy-2-N-[2-(3-methoxyphenyl)ethyl]quinazoline-2,4-diamine
PubChem CID10275297
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name4-N-benzyl-6,7-dimethoxy-2-N-[2-(3-methoxyphenyl)ethyl]quinazoline-2,4-diamine
SMILESCOc1cccc(CCNc2nc(NCc3ccccc3)c3cc(OC)c(OC)cc3n2)c1
InChIInChI=1S/C26H28N4O3/c1-31-20-11-7-10-18(14-20)12-13-27-26-29-22-16-24(33-3)23(32-2)15-21(22)25(30-26)28-17-19-8-5-4-6-9-19/h4-11,14-16H,12-13,17H2,1-3H3,(H2,27,28,29,30)
InChIKeyJQXXGZCNNKFGTR-UHFFFAOYSA-N
XLogP4.92
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6,7-dimethoxy-2-N-[2-(3-methoxyphenyl)ethyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-benzyl-6,7-dimethoxy-2-N-[2-(3-methoxyphenyl)ethyl]quinazoline-2,4-diamine (CID 10275297) is 4-N-benzyl-6,7-dimethoxy-2-N-[2-(3-methoxyphenyl)ethyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-6,7-dimethoxy-2-N-[2-(3-methoxyphenyl)ethyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-benzyl-6,7-dimethoxy-2-N-[2-(3-methoxyphenyl)ethyl]quinazoline-2,4-diamine is COc1cccc(CCNc2nc(NCc3ccccc3)c3cc(OC)c(OC)cc3n2)c1.
What is the InChIKey of 4-N-benzyl-6,7-dimethoxy-2-N-[2-(3-methoxyphenyl)ethyl]quinazoline-2,4-diamine?
The InChIKey is JQXXGZCNNKFGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-31-20-11-7-10-18(14-20)12-13-27-26-29-22-16-24(33-3)23(32-2)15-21(22)25(30-26)28-17-19-8-5-4-6-9-19/h4-11,14-16H,12-13,17H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 4-N-benzyl-6,7-dimethoxy-2-N-[2-(3-methoxyphenyl)ethyl]quinazoline-2,4-diamine?
4-N-benzyl-6,7-dimethoxy-2-N-[2-(3-methoxyphenyl)ethyl]quinazoline-2,4-diamine has a molecular weight of 444.54 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6,7-dimethoxy-2-N-[2-(3-methoxyphenyl)ethyl]quinazoline-2,4-diamine is sourced from PubChem (CID 10275297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).