2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid

C24H20N4O3 — CID 139561169

IUPAC2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3ccccc3n2)c1
InChIInChI=1S/C24H20N4O3/c25-14-15-6-5-8-17(12-15)23-26-20-11-4-2-9-18(20)22(28-23)24(31)27-19-10-3-1-7-16(19)13-21(29)30/h1-12H,13-14,25H2,(H,27,31)(H,29,30)
InChIKeyKQQPSKTUHVFCSL-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.63
Rot. Bonds6

About 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid

2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid (PubChem CID 139561169) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid
PubChem CID139561169
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3ccccc3n2)c1
InChIInChI=1S/C24H20N4O3/c25-14-15-6-5-8-17(12-15)23-26-20-11-4-2-9-18(20)22(28-23)24(31)27-19-10-3-1-7-16(19)13-21(29)30/h1-12H,13-14,25H2,(H,27,31)(H,29,30)
InChIKeyKQQPSKTUHVFCSL-UHFFFAOYSA-N
XLogP3.63
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid (CID 139561169) is 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid is NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3ccccc3n2)c1.
What is the InChIKey of 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid?
The InChIKey is KQQPSKTUHVFCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c25-14-15-6-5-8-17(12-15)23-26-20-11-4-2-9-18(20)22(28-23)24(31)27-19-10-3-1-7-16(19)13-21(29)30/h1-12H,13-14,25H2,(H,27,31)(H,29,30).
What are the key properties of 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid?
2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid has a molecular weight of 412.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139561169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).