2-[[[3-[2-[cyclohexyl(methyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol

C25H30N4O — CID 44525315

IUPAC2-[[[3-[2-[cyclohexyl(methyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol
SMILESCN(c1ncc(-c2cccc(CNCc3ccccc3O)c2)cn1)C1CCCCC1
InChIInChI=1S/C25H30N4O/c1-29(23-11-3-2-4-12-23)25-27-17-22(18-28-25)20-10-7-8-19(14-20)15-26-16-21-9-5-6-13-24(21)30/h5-10,13-14,17-18,23,26,30H,2-4,11-12,15-16H2,1H3
InChIKeyRJJQWFLSKJFWCZ-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.91
Rot. Bonds7

About 2-[[[3-[2-[cyclohexyl(methyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol

2-[[[3-[2-[cyclohexyl(methyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol (PubChem CID 44525315) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[[[3-[2-[cyclohexyl(methyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[[3-[2-[cyclohexyl(methyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol
PubChem CID44525315
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name2-[[[3-[2-[cyclohexyl(methyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol
SMILESCN(c1ncc(-c2cccc(CNCc3ccccc3O)c2)cn1)C1CCCCC1
InChIInChI=1S/C25H30N4O/c1-29(23-11-3-2-4-12-23)25-27-17-22(18-28-25)20-10-7-8-19(14-20)15-26-16-21-9-5-6-13-24(21)30/h5-10,13-14,17-18,23,26,30H,2-4,11-12,15-16H2,1H3
InChIKeyRJJQWFLSKJFWCZ-UHFFFAOYSA-N
XLogP4.91
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.91
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-[cyclohexyl(methyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol?
The IUPAC name of 2-[[[3-[2-[cyclohexyl(methyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol (CID 44525315) is 2-[[[3-[2-[cyclohexyl(methyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol.
What is the SMILES notation for 2-[[[3-[2-[cyclohexyl(methyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol?
The canonical SMILES for 2-[[[3-[2-[cyclohexyl(methyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol is CN(c1ncc(-c2cccc(CNCc3ccccc3O)c2)cn1)C1CCCCC1.
What is the InChIKey of 2-[[[3-[2-[cyclohexyl(methyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol?
The InChIKey is RJJQWFLSKJFWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-29(23-11-3-2-4-12-23)25-27-17-22(18-28-25)20-10-7-8-19(14-20)15-26-16-21-9-5-6-13-24(21)30/h5-10,13-14,17-18,23,26,30H,2-4,11-12,15-16H2,1H3.
What are the key properties of 2-[[[3-[2-[cyclohexyl(methyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol?
2-[[[3-[2-[cyclohexyl(methyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol has a molecular weight of 402.54 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-[2-[cyclohexyl(methyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol is sourced from PubChem (CID 44525315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).