2-[4-[(2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)amino]phenyl]acetic acid

C23H23N3O2 — CID 71624846

IUPAC2-[4-[(2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2CCCCC3)cc1
InChIInChI=1S/C23H23N3O2/c27-21(28)15-16-11-13-18(14-12-16)24-23-19-9-5-2-6-10-20(19)25-22(26-23)17-7-3-1-4-8-17/h1,3-4,7-8,11-14H,2,5-6,9-10,15H2,(H,27,28)(H,24,25,26)
InChIKeyPOXVGHAALJUZQL-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.78
Rot. Bonds5

About 2-[4-[(2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)amino]phenyl]acetic acid

2-[4-[(2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)amino]phenyl]acetic acid (PubChem CID 71624846) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[4-[(2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)amino]phenyl]acetic acid
PubChem CID71624846
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name2-[4-[(2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2CCCCC3)cc1
InChIInChI=1S/C23H23N3O2/c27-21(28)15-16-11-13-18(14-12-16)24-23-19-9-5-2-6-10-20(19)25-22(26-23)17-7-3-1-4-8-17/h1,3-4,7-8,11-14H,2,5-6,9-10,15H2,(H,27,28)(H,24,25,26)
InChIKeyPOXVGHAALJUZQL-UHFFFAOYSA-N
XLogP4.78
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)amino]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)amino]phenyl]acetic acid (CID 71624846) is 2-[4-[(2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2CCCCC3)cc1.
What is the InChIKey of 2-[4-[(2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)amino]phenyl]acetic acid?
The InChIKey is POXVGHAALJUZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c27-21(28)15-16-11-13-18(14-12-16)24-23-19-9-5-2-6-10-20(19)25-22(26-23)17-7-3-1-4-8-17/h1,3-4,7-8,11-14H,2,5-6,9-10,15H2,(H,27,28)(H,24,25,26).
What are the key properties of 2-[4-[(2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)amino]phenyl]acetic acid?
2-[4-[(2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)amino]phenyl]acetic acid has a molecular weight of 373.46 g/mol, XLogP of 4.78, 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-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)amino]phenyl]acetic acid is sourced from PubChem (CID 71624846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).