methyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate

C24H22N4O2 — CID 45486361

IUPACmethyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate
SMILESCNc1nc(NCc2ccc(-c3ccccc3C(=O)OC)cc2)c2ccccc2n1
InChIInChI=1S/C24H22N4O2/c1-25-24-27-21-10-6-5-9-20(21)22(28-24)26-15-16-11-13-17(14-12-16)18-7-3-4-8-19(18)23(29)30-2/h3-14H,15H2,1-2H3,(H2,25,26,27,28)
InChIKeyYRYOXLMVSKUYKY-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.74
Rot. Bonds6

About methyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate

methyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate (PubChem CID 45486361) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is methyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate
PubChem CID45486361
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Namemethyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate
SMILESCNc1nc(NCc2ccc(-c3ccccc3C(=O)OC)cc2)c2ccccc2n1
InChIInChI=1S/C24H22N4O2/c1-25-24-27-21-10-6-5-9-20(21)22(28-24)26-15-16-11-13-17(14-12-16)18-7-3-4-8-19(18)23(29)30-2/h3-14H,15H2,1-2H3,(H2,25,26,27,28)
InChIKeyYRYOXLMVSKUYKY-UHFFFAOYSA-N
XLogP4.74
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate (CID 45486361) is methyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate is CNc1nc(NCc2ccc(-c3ccccc3C(=O)OC)cc2)c2ccccc2n1.
What is the InChIKey of methyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate?
The InChIKey is YRYOXLMVSKUYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-25-24-27-21-10-6-5-9-20(21)22(28-24)26-15-16-11-13-17(14-12-16)18-7-3-4-8-19(18)23(29)30-2/h3-14H,15H2,1-2H3,(H2,25,26,27,28).
What are the key properties of methyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate?
methyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate has a molecular weight of 398.47 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 45486361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).