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

C18H25BrClN3O2 — CID 158326308

IUPAC4-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-methylphenol;methane;hydrochloride
SMILESC.Cc1cc(Nc2ncc(Br)c(CCC3CCCO3)n2)ccc1O.Cl
InChIInChI=1S/C17H20BrN3O2.CH4.ClH/c1-11-9-12(4-7-16(11)22)20-17-19-10-14(18)15(21-17)6-5-13-3-2-8-23-13;;/h4,7,9-10,13,22H,2-3,5-6,8H2,1H3,(H,19,20,21);1H4;1H
InChIKeyHWMXQEKGUHHUJQ-UHFFFAOYSA-N
MW430.77 g/mol
LogP5.17
Rot. Bonds5

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

4-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-methylphenol;methane;hydrochloride (PubChem CID 158326308) has the molecular formula C18H25BrClN3O2 and a molecular weight of 430.77 g/mol. Its IUPAC name is 4-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-methylphenol;methane;hydrochloride.

Molecular Properties

Compound Name4-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-methylphenol;methane;hydrochloride
PubChem CID158326308
Molecular FormulaC18H25BrClN3O2
Molecular Weight430.77 g/mol
Exact Mass429.08
IUPAC Name4-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-methylphenol;methane;hydrochloride
SMILESC.Cc1cc(Nc2ncc(Br)c(CCC3CCCO3)n2)ccc1O.Cl
InChIInChI=1S/C17H20BrN3O2.CH4.ClH/c1-11-9-12(4-7-16(11)22)20-17-19-10-14(18)15(21-17)6-5-13-3-2-8-23-13;;/h4,7,9-10,13,22H,2-3,5-6,8H2,1H3,(H,19,20,21);1H4;1H
InChIKeyHWMXQEKGUHHUJQ-UHFFFAOYSA-N
XLogP5.17
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.77
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-methylphenol
CID 158326309
5-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid
CID 159927242
5-bromo-N-(3-fluoro-4-methylphenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine
CID 159841974
2-fluoro-4-[[5-fluoro-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]phenol;methane;hydrochloride
CID 157143760
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
4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
CID 22060693
2-(4-acetylanilino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
CID 109252451
5-bromo-4-chloro-N-(4-chloro-3-methylphenyl)pyrimidin-2-amine
CID 168509796
5-methyl-N-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine
CID 63208180
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 99780202

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-methylphenol;methane;hydrochloride?
The IUPAC name of 4-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-methylphenol;methane;hydrochloride (CID 158326308) is 4-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-methylphenol;methane;hydrochloride.
What is the SMILES notation for 4-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-methylphenol;methane;hydrochloride?
The canonical SMILES for 4-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-methylphenol;methane;hydrochloride is C.Cc1cc(Nc2ncc(Br)c(CCC3CCCO3)n2)ccc1O.Cl.
What is the InChIKey of 4-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-methylphenol;methane;hydrochloride?
The InChIKey is HWMXQEKGUHHUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2.CH4.ClH/c1-11-9-12(4-7-16(11)22)20-17-19-10-14(18)15(21-17)6-5-13-3-2-8-23-13;;/h4,7,9-10,13,22H,2-3,5-6,8H2,1H3,(H,19,20,21);1H4;1H.
What are the key properties of 4-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-methylphenol;methane;hydrochloride?
4-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-methylphenol;methane;hydrochloride has a molecular weight of 430.77 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-methylphenol;methane;hydrochloride is sourced from PubChem (CID 158326308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).