2-[(pyrimidin-5-ylmethylamino)methyl]phenol

C12H13N3O — CID 115607845

IUPAC2-[(pyrimidin-5-ylmethylamino)methyl]phenol
SMILESOc1ccccc1CNCc1cncnc1
InChIInChI=1S/C12H13N3O/c16-12-4-2-1-3-11(12)8-13-5-10-6-14-9-15-7-10/h1-4,6-7,9,13,16H,5,8H2
InChIKeyZCGQRBIGBPZHKE-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.47
Rot. Bonds4

About 2-[(pyrimidin-5-ylmethylamino)methyl]phenol

2-[(pyrimidin-5-ylmethylamino)methyl]phenol (PubChem CID 115607845) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-[(pyrimidin-5-ylmethylamino)methyl]phenol.

Molecular Properties

Compound Name2-[(pyrimidin-5-ylmethylamino)methyl]phenol
PubChem CID115607845
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-[(pyrimidin-5-ylmethylamino)methyl]phenol
SMILESOc1ccccc1CNCc1cncnc1
InChIInChI=1S/C12H13N3O/c16-12-4-2-1-3-11(12)8-13-5-10-6-14-9-15-7-10/h1-4,6-7,9,13,16H,5,8H2
InChIKeyZCGQRBIGBPZHKE-UHFFFAOYSA-N
XLogP1.47
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(pyrimidin-5-ylmethylamino)methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(benzylamino)methyl]phenol chloride
CID 53350489
N-(pyrimidin-5-ylmethyl)-1-quinolin-8-ylmethanamine
CID 78921379
2-[[[(2-hydroxyphenyl)methylamino]methylamino]methyl]phenol
CID 59771868
[2-(pyrimidin-5-ylmethylamino)phenyl]methanol
CID 62759551
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
1-(4-fluorophenyl)-N-(pyrimidin-5-ylmethyl)methanamine
CID 62759131
1-(4-bromophenyl)-N-(pyrimidin-5-ylmethyl)methanamine
CID 62760618
2,6-dibromo-4-[[(2-hydroxyphenyl)methylamino]methyl]phenol
CID 107741111
2-(ethylaminomethyl)phenol
CID 12995218
2-[[(2-methylphenyl)methylamino]methyl]phenol
CID 60912930
2-[[(1-propylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride
CID 126965886
2-[[[4-(diethylamino)phenyl]methylamino]methyl]phenol
CID 115603020

Frequently Asked Questions

What is the IUPAC name of 2-[(pyrimidin-5-ylmethylamino)methyl]phenol?
The IUPAC name of 2-[(pyrimidin-5-ylmethylamino)methyl]phenol (CID 115607845) is 2-[(pyrimidin-5-ylmethylamino)methyl]phenol.
What is the SMILES notation for 2-[(pyrimidin-5-ylmethylamino)methyl]phenol?
The canonical SMILES for 2-[(pyrimidin-5-ylmethylamino)methyl]phenol is Oc1ccccc1CNCc1cncnc1.
What is the InChIKey of 2-[(pyrimidin-5-ylmethylamino)methyl]phenol?
The InChIKey is ZCGQRBIGBPZHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c16-12-4-2-1-3-11(12)8-13-5-10-6-14-9-15-7-10/h1-4,6-7,9,13,16H,5,8H2.
What are the key properties of 2-[(pyrimidin-5-ylmethylamino)methyl]phenol?
2-[(pyrimidin-5-ylmethylamino)methyl]phenol has a molecular weight of 215.26 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pyrimidin-5-ylmethylamino)methyl]phenol is sourced from PubChem (CID 115607845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).