2-[[[3-[2-(3,3-dimethylpiperidin-1-yl)pyrimidin-5-yl]phenyl]methylamino]methyl]phenol

C25H30N4O — CID 44525317

IUPAC2-[[[3-[2-(3,3-dimethylpiperidin-1-yl)pyrimidin-5-yl]phenyl]methylamino]methyl]phenol
SMILESCC1(C)CCCN(c2ncc(-c3cccc(CNCc4ccccc4O)c3)cn2)C1
InChIInChI=1S/C25H30N4O/c1-25(2)11-6-12-29(18-25)24-27-16-22(17-28-24)20-9-5-7-19(13-20)14-26-15-21-8-3-4-10-23(21)30/h3-5,7-10,13,16-17,26,30H,6,11-12,14-15,18H2,1-2H3
InChIKeyGXOLSZLSTSBXMW-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.77
Rot. Bonds6

About 2-[[[3-[2-(3,3-dimethylpiperidin-1-yl)pyrimidin-5-yl]phenyl]methylamino]methyl]phenol

2-[[[3-[2-(3,3-dimethylpiperidin-1-yl)pyrimidin-5-yl]phenyl]methylamino]methyl]phenol (PubChem CID 44525317) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[[[3-[2-(3,3-dimethylpiperidin-1-yl)pyrimidin-5-yl]phenyl]methylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[[3-[2-(3,3-dimethylpiperidin-1-yl)pyrimidin-5-yl]phenyl]methylamino]methyl]phenol
PubChem CID44525317
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name2-[[[3-[2-(3,3-dimethylpiperidin-1-yl)pyrimidin-5-yl]phenyl]methylamino]methyl]phenol
SMILESCC1(C)CCCN(c2ncc(-c3cccc(CNCc4ccccc4O)c3)cn2)C1
InChIInChI=1S/C25H30N4O/c1-25(2)11-6-12-29(18-25)24-27-16-22(17-28-24)20-9-5-7-19(13-20)14-26-15-21-8-3-4-10-23(21)30/h3-5,7-10,13,16-17,26,30H,6,11-12,14-15,18H2,1-2H3
InChIKeyGXOLSZLSTSBXMW-UHFFFAOYSA-N
XLogP4.77
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[3-[2-(3,3-dimethylpiperidin-1-yl)pyrimidin-5-yl]phenyl]methylamino]methyl]phenol?
The IUPAC name of 2-[[[3-[2-(3,3-dimethylpiperidin-1-yl)pyrimidin-5-yl]phenyl]methylamino]methyl]phenol (CID 44525317) is 2-[[[3-[2-(3,3-dimethylpiperidin-1-yl)pyrimidin-5-yl]phenyl]methylamino]methyl]phenol.
What is the SMILES notation for 2-[[[3-[2-(3,3-dimethylpiperidin-1-yl)pyrimidin-5-yl]phenyl]methylamino]methyl]phenol?
The canonical SMILES for 2-[[[3-[2-(3,3-dimethylpiperidin-1-yl)pyrimidin-5-yl]phenyl]methylamino]methyl]phenol is CC1(C)CCCN(c2ncc(-c3cccc(CNCc4ccccc4O)c3)cn2)C1.
What is the InChIKey of 2-[[[3-[2-(3,3-dimethylpiperidin-1-yl)pyrimidin-5-yl]phenyl]methylamino]methyl]phenol?
The InChIKey is GXOLSZLSTSBXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-25(2)11-6-12-29(18-25)24-27-16-22(17-28-24)20-9-5-7-19(13-20)14-26-15-21-8-3-4-10-23(21)30/h3-5,7-10,13,16-17,26,30H,6,11-12,14-15,18H2,1-2H3.
What are the key properties of 2-[[[3-[2-(3,3-dimethylpiperidin-1-yl)pyrimidin-5-yl]phenyl]methylamino]methyl]phenol?
2-[[[3-[2-(3,3-dimethylpiperidin-1-yl)pyrimidin-5-yl]phenyl]methylamino]methyl]phenol has a molecular weight of 402.54 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-[2-(3,3-dimethylpiperidin-1-yl)pyrimidin-5-yl]phenyl]methylamino]methyl]phenol is sourced from PubChem (CID 44525317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).