4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,6-dimethylphenol

C12H11ClFN3O — CID 22060404

IUPAC4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,6-dimethylphenol
SMILESCc1cc(Nc2nc(Cl)ncc2F)cc(C)c1O
InChIInChI=1S/C12H11ClFN3O/c1-6-3-8(4-7(2)10(6)18)16-11-9(14)5-15-12(13)17-11/h3-5,18H,1-2H3,(H,15,16,17)
InChIKeyCITCEOLSMILZGQ-UHFFFAOYSA-N
MW267.69 g/mol
LogP3.34
Rot. Bonds2

About 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,6-dimethylphenol

4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,6-dimethylphenol (PubChem CID 22060404) has the molecular formula C12H11ClFN3O and a molecular weight of 267.69 g/mol. Its IUPAC name is 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,6-dimethylphenol
PubChem CID22060404
Molecular FormulaC12H11ClFN3O
Molecular Weight267.69 g/mol
Exact Mass267.06
IUPAC Name4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,6-dimethylphenol
SMILESCc1cc(Nc2nc(Cl)ncc2F)cc(C)c1O
InChIInChI=1S/C12H11ClFN3O/c1-6-3-8(4-7(2)10(6)18)16-11-9(14)5-15-12(13)17-11/h3-5,18H,1-2H3,(H,15,16,17)
InChIKeyCITCEOLSMILZGQ-UHFFFAOYSA-N
XLogP3.34
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.69
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-Bisanilinopyrimidine, 18
CID 22060262
5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol
CID 169452183
4-Methyl-2-{[(pyridin-2-yl)amino]methyl}phenol
CID 649046
4-[[2-(4-Hydroxyanilino)-5-methyl-pyrimidin-4-yl]amino]phenol
CID 5271602
2,4-Bisanilinopyrimidine, 24
CID 44224081
2,4-Bisanilinopyrimidine, 27
CID 44224083
2,4-Bisanilinopyrimidine, 32
CID 44224087
2,4-Bisanilinopyrimidine, 33
CID 44224088
2,4-Bisanilinopyrimidine, 34
CID 44224089
5-[[2-(3-Fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride
CID 44532552
4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyrimidin-2-ylphenol
CID 155563020
4-[4-(3-Amino-phenyl)-pyrimidin-2-ylamino]-phenol
CID 11572678

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,6-dimethylphenol?
The IUPAC name of 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,6-dimethylphenol (CID 22060404) is 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,6-dimethylphenol.
What is the SMILES notation for 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,6-dimethylphenol?
The canonical SMILES for 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,6-dimethylphenol is Cc1cc(Nc2nc(Cl)ncc2F)cc(C)c1O.
What is the InChIKey of 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,6-dimethylphenol?
The InChIKey is CITCEOLSMILZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O/c1-6-3-8(4-7(2)10(6)18)16-11-9(14)5-15-12(13)17-11/h3-5,18H,1-2H3,(H,15,16,17).
What are the key properties of 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,6-dimethylphenol?
4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,6-dimethylphenol has a molecular weight of 267.69 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,6-dimethylphenol is sourced from PubChem (CID 22060404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).