2-[4-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]phenyl]acetic acid

C22H21N3O2 — CID 71624845

IUPAC2-[4-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2CCCC3)cc1
InChIInChI=1S/C22H21N3O2/c26-20(27)14-15-10-12-17(13-11-15)23-22-18-8-4-5-9-19(18)24-21(25-22)16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,26,27)(H,23,24,25)
InChIKeyROFPRJBLRBBBHM-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.39
Rot. Bonds5

About 2-[4-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]phenyl]acetic acid

2-[4-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]phenyl]acetic acid (PubChem CID 71624845) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[4-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]phenyl]acetic acid
PubChem CID71624845
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name2-[4-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2CCCC3)cc1
InChIInChI=1S/C22H21N3O2/c26-20(27)14-15-10-12-17(13-11-15)23-22-18-8-4-5-9-19(18)24-21(25-22)16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,26,27)(H,23,24,25)
InChIKeyROFPRJBLRBBBHM-UHFFFAOYSA-N
XLogP4.39
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]phenyl]acetic acid (CID 71624845) is 2-[4-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2CCCC3)cc1.
What is the InChIKey of 2-[4-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]phenyl]acetic acid?
The InChIKey is ROFPRJBLRBBBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c26-20(27)14-15-10-12-17(13-11-15)23-22-18-8-4-5-9-19(18)24-21(25-22)16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,26,27)(H,23,24,25).
What are the key properties of 2-[4-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]phenyl]acetic acid?
2-[4-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]phenyl]acetic acid has a molecular weight of 359.43 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]phenyl]acetic acid is sourced from PubChem (CID 71624845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).