2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]phenol

C12H12ClN3O — CID 53250725

IUPAC2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]phenol
SMILESCc1cc(NCc2ccccc2O)nc(Cl)n1
InChIInChI=1S/C12H12ClN3O/c1-8-6-11(16-12(13)15-8)14-7-9-4-2-3-5-10(9)17/h2-6,17H,7H2,1H3,(H,14,15,16)
InChIKeyVTBQVRAVEQQYSR-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.76
Rot. Bonds3

About 2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]phenol

2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]phenol (PubChem CID 53250725) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]phenol
PubChem CID53250725
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]phenol
SMILESCc1cc(NCc2ccccc2O)nc(Cl)n1
InChIInChI=1S/C12H12ClN3O/c1-8-6-11(16-12(13)15-8)14-7-9-4-2-3-5-10(9)17/h2-6,17H,7H2,1H3,(H,14,15,16)
InChIKeyVTBQVRAVEQQYSR-UHFFFAOYSA-N
XLogP2.76
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-methyl-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 62476257
2-chloro-6-methyl-N-[(6-methyl-2-pyridinyl)methyl]pyrimidin-4-amine
CID 62482411
2-chloro-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidin-4-amine
CID 114165599
N-[(4-bromophenyl)methyl]-2-chloro-6-methylpyrimidin-4-amine
CID 62475587
2-chloro-6-methyl-N-[(5-methylfuran-2-yl)methyl]pyrimidin-4-amine
CID 62523397
4-N-[(2-chlorophenyl)methyl]-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 80786647
4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112915465
[2-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]phenyl]methanol
CID 90471998
2-N-(2-chlorophenyl)-4-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917807
4-[(2-chloro-6-methylpyrimidin-4-yl)amino]butan-1-ol
CID 106842931
4-N-[(2-chlorophenyl)methyl]-2-N-cyclopropyl-6-methylpyrimidine-2,4-diamine
CID 112907552
4-N-[(2-chlorophenyl)methyl]-6-methyl-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112917792

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]phenol?
The IUPAC name of 2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]phenol (CID 53250725) is 2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]phenol?
The canonical SMILES for 2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]phenol is Cc1cc(NCc2ccccc2O)nc(Cl)n1.
What is the InChIKey of 2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]phenol?
The InChIKey is VTBQVRAVEQQYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-8-6-11(16-12(13)15-8)14-7-9-4-2-3-5-10(9)17/h2-6,17H,7H2,1H3,(H,14,15,16).
What are the key properties of 2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]phenol?
2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]phenol has a molecular weight of 249.70 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]phenol is sourced from PubChem (CID 53250725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).