ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate

C26H24N4O3 — CID 139560348

IUPACethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)nc2ccccc12
InChIInChI=1S/C26H24N4O3/c1-2-33-23(31)15-18-9-3-5-12-21(18)29-26(32)24-20-11-4-6-13-22(20)28-25(30-24)19-10-7-8-17(14-19)16-27/h3-14H,2,15-16,27H2,1H3,(H,29,32)
InChIKeyXVKBVWJOHYDHAX-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.11
Rot. Bonds7

About ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate

ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate (PubChem CID 139560348) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate
PubChem CID139560348
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Nameethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)nc2ccccc12
InChIInChI=1S/C26H24N4O3/c1-2-33-23(31)15-18-9-3-5-12-21(18)29-26(32)24-20-11-4-6-13-22(20)28-25(30-24)19-10-7-8-17(14-19)16-27/h3-14H,2,15-16,27H2,1H3,(H,29,32)
InChIKeyXVKBVWJOHYDHAX-UHFFFAOYSA-N
XLogP4.11
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate (CID 139560348) is ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)nc2ccccc12.
What is the InChIKey of ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate?
The InChIKey is XVKBVWJOHYDHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-2-33-23(31)15-18-9-3-5-12-21(18)29-26(32)24-20-11-4-6-13-22(20)28-25(30-24)19-10-7-8-17(14-19)16-27/h3-14H,2,15-16,27H2,1H3,(H,29,32).
What are the key properties of ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate?
ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate has a molecular weight of 440.50 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 139560348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).