4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-prop-2-enoxyphenol

C16H18ClN3O2 — CID 22639995

IUPAC4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-prop-2-enoxyphenol
SMILESC=CCOc1cc(CNc2nc(C)nc(C)c2Cl)ccc1O
InChIInChI=1S/C16H18ClN3O2/c1-4-7-22-14-8-12(5-6-13(14)21)9-18-16-15(17)10(2)19-11(3)20-16/h4-6,8,21H,1,7,9H2,2-3H3,(H,18,19,20)
InChIKeyUOTHWXMZAWAZIO-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.63
Rot. Bonds6

About 4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-prop-2-enoxyphenol

4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-prop-2-enoxyphenol (PubChem CID 22639995) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-prop-2-enoxyphenol.

Molecular Properties

Compound Name4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-prop-2-enoxyphenol
PubChem CID22639995
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-prop-2-enoxyphenol
SMILESC=CCOc1cc(CNc2nc(C)nc(C)c2Cl)ccc1O
InChIInChI=1S/C16H18ClN3O2/c1-4-7-22-14-8-12(5-6-13(14)21)9-18-16-15(17)10(2)19-11(3)20-16/h4-6,8,21H,1,7,9H2,2-3H3,(H,18,19,20)
InChIKeyUOTHWXMZAWAZIO-UHFFFAOYSA-N
XLogP3.63
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-2,6-dimethylpyrimidin-4-amine
CID 22640045
3-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-4-fluorophenol
CID 22640046
4-[4-(4-hydroxy-3-prop-2-enoxyphenyl)butyl]-2-prop-2-enoxyphenol
CID 54520088
N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline
CID 126127925
4-[(5-chloro-2-methoxyanilino)methyl]-2-ethoxyphenol
CID 28514732
4-[(2-chloro-6-methylanilino)methyl]-2-ethoxyphenol
CID 66252251
4-methoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]aniline
CID 66525608
5-chloro-N-[2-[4-[(4,6-dichloro-3-pyridinyl)oxy]phenyl]ethyl]-2,6-dimethylpyrimidin-4-amine
CID 90131265
4-ethoxy-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]aniline
CID 126126146
ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide
CID 144952657
2-ethoxy-4-[[(5-methyl-3-pyridinyl)amino]methyl]phenol
CID 107584887
N-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]thiohydroxylamine
CID 142399866

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-prop-2-enoxyphenol?
The IUPAC name of 4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-prop-2-enoxyphenol (CID 22639995) is 4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-prop-2-enoxyphenol.
What is the SMILES notation for 4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-prop-2-enoxyphenol?
The canonical SMILES for 4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-prop-2-enoxyphenol is C=CCOc1cc(CNc2nc(C)nc(C)c2Cl)ccc1O.
What is the InChIKey of 4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-prop-2-enoxyphenol?
The InChIKey is UOTHWXMZAWAZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-4-7-22-14-8-12(5-6-13(14)21)9-18-16-15(17)10(2)19-11(3)20-16/h4-6,8,21H,1,7,9H2,2-3H3,(H,18,19,20).
What are the key properties of 4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-prop-2-enoxyphenol?
4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-prop-2-enoxyphenol has a molecular weight of 319.79 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-prop-2-enoxyphenol is sourced from PubChem (CID 22639995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).