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

C12H14N4O — CID 62960195

IUPAC4-amino-2-[[(4-methylpyrimidin-2-yl)amino]methyl]phenol
SMILESCc1ccnc(NCc2cc(N)ccc2O)n1
InChIInChI=1S/C12H14N4O/c1-8-4-5-14-12(16-8)15-7-9-6-10(13)2-3-11(9)17/h2-6,17H,7,13H2,1H3,(H,14,15,16)
InChIKeyNLBZJTRYPYGFFI-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.68
Rot. Bonds3

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

4-amino-2-[[(4-methylpyrimidin-2-yl)amino]methyl]phenol (PubChem CID 62960195) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-amino-2-[[(4-methylpyrimidin-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-amino-2-[[(4-methylpyrimidin-2-yl)amino]methyl]phenol
PubChem CID62960195
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name4-amino-2-[[(4-methylpyrimidin-2-yl)amino]methyl]phenol
SMILESCc1ccnc(NCc2cc(N)ccc2O)n1
InChIInChI=1S/C12H14N4O/c1-8-4-5-14-12(16-8)15-7-9-6-10(13)2-3-11(9)17/h2-6,17H,7,13H2,1H3,(H,14,15,16)
InChIKeyNLBZJTRYPYGFFI-UHFFFAOYSA-N
XLogP1.68
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[(4-methylpyrimidin-2-yl)amino]methyl]phenol?
The IUPAC name of 4-amino-2-[[(4-methylpyrimidin-2-yl)amino]methyl]phenol (CID 62960195) is 4-amino-2-[[(4-methylpyrimidin-2-yl)amino]methyl]phenol.
What is the SMILES notation for 4-amino-2-[[(4-methylpyrimidin-2-yl)amino]methyl]phenol?
The canonical SMILES for 4-amino-2-[[(4-methylpyrimidin-2-yl)amino]methyl]phenol is Cc1ccnc(NCc2cc(N)ccc2O)n1.
What is the InChIKey of 4-amino-2-[[(4-methylpyrimidin-2-yl)amino]methyl]phenol?
The InChIKey is NLBZJTRYPYGFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-8-4-5-14-12(16-8)15-7-9-6-10(13)2-3-11(9)17/h2-6,17H,7,13H2,1H3,(H,14,15,16).
What are the key properties of 4-amino-2-[[(4-methylpyrimidin-2-yl)amino]methyl]phenol?
4-amino-2-[[(4-methylpyrimidin-2-yl)amino]methyl]phenol has a molecular weight of 230.27 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[(4-methylpyrimidin-2-yl)amino]methyl]phenol is sourced from PubChem (CID 62960195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).