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

C25H30N4O — CID 44525316

IUPAC2-[[[3-[2-[cyclopropylmethyl(propyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol
SMILESCCCN(CC1CC1)c1ncc(-c2cccc(CNCc3ccccc3O)c2)cn1
InChIInChI=1S/C25H30N4O/c1-2-12-29(18-19-10-11-19)25-27-16-23(17-28-25)21-8-5-6-20(13-21)14-26-15-22-7-3-4-9-24(22)30/h3-9,13,16-17,19,26,30H,2,10-12,14-15,18H2,1H3
InChIKeyAOMJFFOSDXVKHC-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.77
Rot. Bonds10

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

2-[[[3-[2-[cyclopropylmethyl(propyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol (PubChem CID 44525316) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[[[3-[2-[cyclopropylmethyl(propyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[[3-[2-[cyclopropylmethyl(propyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol
PubChem CID44525316
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name2-[[[3-[2-[cyclopropylmethyl(propyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol
SMILESCCCN(CC1CC1)c1ncc(-c2cccc(CNCc3ccccc3O)c2)cn1
InChIInChI=1S/C25H30N4O/c1-2-12-29(18-19-10-11-19)25-27-16-23(17-28-25)21-8-5-6-20(13-21)14-26-15-22-7-3-4-9-24(22)30/h3-9,13,16-17,19,26,30H,2,10-12,14-15,18H2,1H3
InChIKeyAOMJFFOSDXVKHC-UHFFFAOYSA-N
XLogP4.77
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
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-[cyclopropylmethyl(propyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol?
The IUPAC name of 2-[[[3-[2-[cyclopropylmethyl(propyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol (CID 44525316) is 2-[[[3-[2-[cyclopropylmethyl(propyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol.
What is the SMILES notation for 2-[[[3-[2-[cyclopropylmethyl(propyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol?
The canonical SMILES for 2-[[[3-[2-[cyclopropylmethyl(propyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol is CCCN(CC1CC1)c1ncc(-c2cccc(CNCc3ccccc3O)c2)cn1.
What is the InChIKey of 2-[[[3-[2-[cyclopropylmethyl(propyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol?
The InChIKey is AOMJFFOSDXVKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-2-12-29(18-19-10-11-19)25-27-16-23(17-28-25)21-8-5-6-20(13-21)14-26-15-22-7-3-4-9-24(22)30/h3-9,13,16-17,19,26,30H,2,10-12,14-15,18H2,1H3.
What are the key properties of 2-[[[3-[2-[cyclopropylmethyl(propyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol?
2-[[[3-[2-[cyclopropylmethyl(propyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol has a molecular weight of 402.54 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-[2-[cyclopropylmethyl(propyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol is sourced from PubChem (CID 44525316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).