2-fluoro-4-[[5-fluoro-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]phenol;methane;hydrochloride

C17H22ClF2N3O2 — CID 157143760

IUPAC2-fluoro-4-[[5-fluoro-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]phenol;methane;hydrochloride
SMILESC.Cl.Oc1ccc(Nc2ncc(F)c(CCC3CCCO3)n2)cc1F
InChIInChI=1S/C16H17F2N3O2.CH4.ClH/c17-12-8-10(3-6-15(12)22)20-16-19-9-13(18)14(21-16)5-4-11-2-1-7-23-11;;/h3,6,8-9,11,22H,1-2,4-5,7H2,(H,19,20,21);1H4;1H
InChIKeyXHMQXEOKYKUFLC-UHFFFAOYSA-N
MW373.83 g/mol
LogP4.37
Rot. Bonds5

About 2-fluoro-4-[[5-fluoro-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]phenol;methane;hydrochloride

2-fluoro-4-[[5-fluoro-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]phenol;methane;hydrochloride (PubChem CID 157143760) has the molecular formula C17H22ClF2N3O2 and a molecular weight of 373.83 g/mol. Its IUPAC name is 2-fluoro-4-[[5-fluoro-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]phenol;methane;hydrochloride.

Molecular Properties

Compound Name2-fluoro-4-[[5-fluoro-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]phenol;methane;hydrochloride
PubChem CID157143760
Molecular FormulaC17H22ClF2N3O2
Molecular Weight373.83 g/mol
Exact Mass373.14
IUPAC Name2-fluoro-4-[[5-fluoro-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]phenol;methane;hydrochloride
SMILESC.Cl.Oc1ccc(Nc2ncc(F)c(CCC3CCCO3)n2)cc1F
InChIInChI=1S/C16H17F2N3O2.CH4.ClH/c17-12-8-10(3-6-15(12)22)20-16-19-9-13(18)14(21-16)5-4-11-2-1-7-23-11;;/h3,6,8-9,11,22H,1-2,4-5,7H2,(H,19,20,21);1H4;1H
InChIKeyXHMQXEOKYKUFLC-UHFFFAOYSA-N
XLogP4.37
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.83
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[[5-fluoro-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]phenol;methane;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

4-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-methylphenol;methane;hydrochloride
CID 158326308
4-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-methylphenol
CID 158326309
5-bromo-N-(3-fluoro-4-methylphenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine
CID 159841974
5-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid
CID 159927242
5-bromo-N-(3-fluorophenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;hydrochloride
CID 161097410
5-[[5-[(2-chloro-6-fluorophenyl)carbamoyl]-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid
CID 159816073
5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 59354508
N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-6-methylpyridine-3-carboxamide
CID 95774376
2-chloro-N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-1,3-thiazole-4-carboxamide
CID 97309960
2-N-(3,4-difluorophenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935688
1-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119892314
2-fluoro-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 107693985

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[5-fluoro-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]phenol;methane;hydrochloride?
The IUPAC name of 2-fluoro-4-[[5-fluoro-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]phenol;methane;hydrochloride (CID 157143760) is 2-fluoro-4-[[5-fluoro-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]phenol;methane;hydrochloride.
What is the SMILES notation for 2-fluoro-4-[[5-fluoro-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]phenol;methane;hydrochloride?
The canonical SMILES for 2-fluoro-4-[[5-fluoro-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]phenol;methane;hydrochloride is C.Cl.Oc1ccc(Nc2ncc(F)c(CCC3CCCO3)n2)cc1F.
What is the InChIKey of 2-fluoro-4-[[5-fluoro-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]phenol;methane;hydrochloride?
The InChIKey is XHMQXEOKYKUFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2.CH4.ClH/c17-12-8-10(3-6-15(12)22)20-16-19-9-13(18)14(21-16)5-4-11-2-1-7-23-11;;/h3,6,8-9,11,22H,1-2,4-5,7H2,(H,19,20,21);1H4;1H.
What are the key properties of 2-fluoro-4-[[5-fluoro-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]phenol;methane;hydrochloride?
2-fluoro-4-[[5-fluoro-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]phenol;methane;hydrochloride has a molecular weight of 373.83 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[5-fluoro-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]phenol;methane;hydrochloride is sourced from PubChem (CID 157143760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).