4-[[(6-chloropyrimidin-4-yl)amino]methyl]-2,6-dimethylphenol

C13H14ClN3O — CID 171090096

IUPAC4-[[(6-chloropyrimidin-4-yl)amino]methyl]-2,6-dimethylphenol
SMILESCc1cc(CNc2cc(Cl)ncn2)cc(C)c1O
InChIInChI=1S/C13H14ClN3O/c1-8-3-10(4-9(2)13(8)18)6-15-12-5-11(14)16-7-17-12/h3-5,7,18H,6H2,1-2H3,(H,15,16,17)
InChIKeyRWOOSILENMQNLA-UHFFFAOYSA-N
MW263.73 g/mol
LogP3.06
Rot. Bonds3

About 4-[[(6-chloropyrimidin-4-yl)amino]methyl]-2,6-dimethylphenol

4-[[(6-chloropyrimidin-4-yl)amino]methyl]-2,6-dimethylphenol (PubChem CID 171090096) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 4-[[(6-chloropyrimidin-4-yl)amino]methyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[[(6-chloropyrimidin-4-yl)amino]methyl]-2,6-dimethylphenol
PubChem CID171090096
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name4-[[(6-chloropyrimidin-4-yl)amino]methyl]-2,6-dimethylphenol
SMILESCc1cc(CNc2cc(Cl)ncn2)cc(C)c1O
InChIInChI=1S/C13H14ClN3O/c1-8-3-10(4-9(2)13(8)18)6-15-12-5-11(14)16-7-17-12/h3-5,7,18H,6H2,1-2H3,(H,15,16,17)
InChIKeyRWOOSILENMQNLA-UHFFFAOYSA-N
XLogP3.06
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
CID 153383994
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine
CID 62533114
6-chloro-N-(2H-triazol-4-ylmethyl)pyrimidin-4-amine
CID 131198007
6-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrimidin-4-amine
CID 79238103
6-chloro-N-(1,2-oxazol-3-ylmethyl)pyrimidin-4-amine
CID 81178029
2-[(6-chloropyrimidin-4-yl)amino]acetic acid;hydrochloride
CID 134263966
3-[(6-chloropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol
CID 66171465
4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethylphenol
CID 107677940
6-chloro-N-[(2,4-dichlorophenyl)methyl]pyrimidin-4-amine
CID 121205983
6-chloro-N-[[4-(pyrazin-2-ylmethyl)phenyl]methyl]pyrimidin-4-amine
CID 171090415
6-chloro-N-(6-chloropyrimidin-4-yl)pyrimidin-4-amine
CID 56605349
4-[(4-bromo-2,6-dimethylanilino)methyl]-2,6-dimethylphenol
CID 63449025

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-chloropyrimidin-4-yl)amino]methyl]-2,6-dimethylphenol?
The IUPAC name of 4-[[(6-chloropyrimidin-4-yl)amino]methyl]-2,6-dimethylphenol (CID 171090096) is 4-[[(6-chloropyrimidin-4-yl)amino]methyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[[(6-chloropyrimidin-4-yl)amino]methyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[[(6-chloropyrimidin-4-yl)amino]methyl]-2,6-dimethylphenol is Cc1cc(CNc2cc(Cl)ncn2)cc(C)c1O.
What is the InChIKey of 4-[[(6-chloropyrimidin-4-yl)amino]methyl]-2,6-dimethylphenol?
The InChIKey is RWOOSILENMQNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-8-3-10(4-9(2)13(8)18)6-15-12-5-11(14)16-7-17-12/h3-5,7,18H,6H2,1-2H3,(H,15,16,17).
What are the key properties of 4-[[(6-chloropyrimidin-4-yl)amino]methyl]-2,6-dimethylphenol?
4-[[(6-chloropyrimidin-4-yl)amino]methyl]-2,6-dimethylphenol has a molecular weight of 263.73 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-chloropyrimidin-4-yl)amino]methyl]-2,6-dimethylphenol is sourced from PubChem (CID 171090096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).