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

C12H11ClFN3O — CID 22060614

IUPAC4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol
SMILESCc1cc(Nc2nc(Cl)ncc2F)c(C)cc1O
InChIInChI=1S/C12H11ClFN3O/c1-6-4-10(18)7(2)3-9(6)16-11-8(14)5-15-12(13)17-11/h3-5,18H,1-2H3,(H,15,16,17)
InChIKeyNNRGVGVHMLOKKI-UHFFFAOYSA-N
MW267.69 g/mol
LogP3.34
Rot. Bonds2

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

4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol (PubChem CID 22060614) 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]-2,5-dimethylphenol.

Molecular Properties

Compound Name4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol
PubChem CID22060614
Molecular FormulaC12H11ClFN3O
Molecular Weight267.69 g/mol
Exact Mass267.06
IUPAC Name4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol
SMILESCc1cc(Nc2nc(Cl)ncc2F)c(C)cc1O
InChIInChI=1S/C12H11ClFN3O/c1-6-4-10(18)7(2)3-9(6)16-11-8(14)5-15-12(13)17-11/h3-5,18H,1-2H3,(H,15,16,17)
InChIKeyNNRGVGVHMLOKKI-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, 32
CID 44224087
2,4-Bisanilinopyrimidine, 33
CID 44224088
2,4-Bisanilinopyrimidine, 34
CID 44224089
4-[[6-[3-(Dimethylamino)phenyl]pyrimidin-4-yl]amino]-3-methylphenol
CID 49790647
4-[[2-(4-Hydroxyanilino)-5-propylpyrimidin-4-yl]amino]phenol
CID 44566061
4-[[6-(3-Aminophenyl)pyrimidin-4-yl]amino]-3-methylphenol
CID 46943691
4-((6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl)amino)-2-isopropyl-5-methyl phenol
CID 172907298
3-[2-(3-Fluoroanilino)pyrimidin-4-yl]phenol
CID 11616137
4-(2-Fluoro-5-methylanilino)-2-(4-hydroxyanilino)pyrimidine
CID 17981135
2-chloro-5-fluoro-N4-(3-chloro-4-hydroxy-5-methylphenyl)-4-pyrimidineamine
CID 22060371
2-chloro-N4-(3,5-dimethyl-4-hydroxyphenyl)-5-fluoro-4-pyrimidineamine
CID 22060404
4-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]phenol
CID 22060501

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol?
The IUPAC name of 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol (CID 22060614) is 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol.
What is the SMILES notation for 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol?
The canonical SMILES for 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol is Cc1cc(Nc2nc(Cl)ncc2F)c(C)cc1O.
What is the InChIKey of 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol?
The InChIKey is NNRGVGVHMLOKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O/c1-6-4-10(18)7(2)3-9(6)16-11-8(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]-2,5-dimethylphenol?
4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-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]-2,5-dimethylphenol is sourced from PubChem (CID 22060614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).