2-[2-amino-5-(4-butoxyphenyl)pyrimidin-4-yl]phenol

C20H21N3O2 — CID 135960779

IUPAC2-[2-amino-5-(4-butoxyphenyl)pyrimidin-4-yl]phenol
SMILESCCCCOc1ccc(-c2cnc(N)nc2-c2ccccc2O)cc1
InChIInChI=1S/C20H21N3O2/c1-2-3-12-25-15-10-8-14(9-11-15)17-13-22-20(21)23-19(17)16-6-4-5-7-18(16)24/h4-11,13,24H,2-3,12H2,1H3,(H2,21,22,23)
InChIKeyMPWBLCUFPHYGKX-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.28
Rot. Bonds6

About 2-[2-amino-5-(4-butoxyphenyl)pyrimidin-4-yl]phenol

2-[2-amino-5-(4-butoxyphenyl)pyrimidin-4-yl]phenol (PubChem CID 135960779) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[2-amino-5-(4-butoxyphenyl)pyrimidin-4-yl]phenol.

Molecular Properties

Compound Name2-[2-amino-5-(4-butoxyphenyl)pyrimidin-4-yl]phenol
PubChem CID135960779
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-[2-amino-5-(4-butoxyphenyl)pyrimidin-4-yl]phenol
SMILESCCCCOc1ccc(-c2cnc(N)nc2-c2ccccc2O)cc1
InChIInChI=1S/C20H21N3O2/c1-2-3-12-25-15-10-8-14(9-11-15)17-13-22-20(21)23-19(17)16-6-4-5-7-18(16)24/h4-11,13,24H,2-3,12H2,1H3,(H2,21,22,23)
InChIKeyMPWBLCUFPHYGKX-UHFFFAOYSA-N
XLogP4.28
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-amino-5-(4-butoxyphenyl)pyrimidin-4-yl]phenol 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-[2-amino-5-(4-butoxyphenyl)pyrimidin-4-yl]phenol?
The IUPAC name of 2-[2-amino-5-(4-butoxyphenyl)pyrimidin-4-yl]phenol (CID 135960779) is 2-[2-amino-5-(4-butoxyphenyl)pyrimidin-4-yl]phenol.
What is the SMILES notation for 2-[2-amino-5-(4-butoxyphenyl)pyrimidin-4-yl]phenol?
The canonical SMILES for 2-[2-amino-5-(4-butoxyphenyl)pyrimidin-4-yl]phenol is CCCCOc1ccc(-c2cnc(N)nc2-c2ccccc2O)cc1.
What is the InChIKey of 2-[2-amino-5-(4-butoxyphenyl)pyrimidin-4-yl]phenol?
The InChIKey is MPWBLCUFPHYGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-2-3-12-25-15-10-8-14(9-11-15)17-13-22-20(21)23-19(17)16-6-4-5-7-18(16)24/h4-11,13,24H,2-3,12H2,1H3,(H2,21,22,23).
What are the key properties of 2-[2-amino-5-(4-butoxyphenyl)pyrimidin-4-yl]phenol?
2-[2-amino-5-(4-butoxyphenyl)pyrimidin-4-yl]phenol has a molecular weight of 335.41 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(4-butoxyphenyl)pyrimidin-4-yl]phenol is sourced from PubChem (CID 135960779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).