2-[[[4-[(4-aminocyclohexyl)methylamino]-5-phenylpyrimidin-2-yl]amino]methyl]phenol

C24H29N5O — CID 71052353

IUPAC2-[[[4-[(4-aminocyclohexyl)methylamino]-5-phenylpyrimidin-2-yl]amino]methyl]phenol
SMILESNC1CCC(CNc2nc(NCc3ccccc3O)ncc2-c2ccccc2)CC1
InChIInChI=1S/C24H29N5O/c25-20-12-10-17(11-13-20)14-26-23-21(18-6-2-1-3-7-18)16-28-24(29-23)27-15-19-8-4-5-9-22(19)30/h1-9,16-17,20,30H,10-15,25H2,(H2,26,27,28,29)
InChIKeyOPLRUZINWBIMKT-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.39
Rot. Bonds7

About 2-[[[4-[(4-aminocyclohexyl)methylamino]-5-phenylpyrimidin-2-yl]amino]methyl]phenol

2-[[[4-[(4-aminocyclohexyl)methylamino]-5-phenylpyrimidin-2-yl]amino]methyl]phenol (PubChem CID 71052353) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[[[4-[(4-aminocyclohexyl)methylamino]-5-phenylpyrimidin-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[4-[(4-aminocyclohexyl)methylamino]-5-phenylpyrimidin-2-yl]amino]methyl]phenol
PubChem CID71052353
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name2-[[[4-[(4-aminocyclohexyl)methylamino]-5-phenylpyrimidin-2-yl]amino]methyl]phenol
SMILESNC1CCC(CNc2nc(NCc3ccccc3O)ncc2-c2ccccc2)CC1
InChIInChI=1S/C24H29N5O/c25-20-12-10-17(11-13-20)14-26-23-21(18-6-2-1-3-7-18)16-28-24(29-23)27-15-19-8-4-5-9-22(19)30/h1-9,16-17,20,30H,10-15,25H2,(H2,26,27,28,29)
InChIKeyOPLRUZINWBIMKT-UHFFFAOYSA-N
XLogP4.39
TPSA96.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[[4-[(4-aminocyclohexyl)methylamino]-5-phenylpyrimidin-2-yl]amino]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

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[(4-aminocyclohexyl)methylamino]-5-phenylpyrimidin-2-yl]amino]methyl]phenol?
The IUPAC name of 2-[[[4-[(4-aminocyclohexyl)methylamino]-5-phenylpyrimidin-2-yl]amino]methyl]phenol (CID 71052353) is 2-[[[4-[(4-aminocyclohexyl)methylamino]-5-phenylpyrimidin-2-yl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[4-[(4-aminocyclohexyl)methylamino]-5-phenylpyrimidin-2-yl]amino]methyl]phenol?
The canonical SMILES for 2-[[[4-[(4-aminocyclohexyl)methylamino]-5-phenylpyrimidin-2-yl]amino]methyl]phenol is NC1CCC(CNc2nc(NCc3ccccc3O)ncc2-c2ccccc2)CC1.
What is the InChIKey of 2-[[[4-[(4-aminocyclohexyl)methylamino]-5-phenylpyrimidin-2-yl]amino]methyl]phenol?
The InChIKey is OPLRUZINWBIMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c25-20-12-10-17(11-13-20)14-26-23-21(18-6-2-1-3-7-18)16-28-24(29-23)27-15-19-8-4-5-9-22(19)30/h1-9,16-17,20,30H,10-15,25H2,(H2,26,27,28,29).
What are the key properties of 2-[[[4-[(4-aminocyclohexyl)methylamino]-5-phenylpyrimidin-2-yl]amino]methyl]phenol?
2-[[[4-[(4-aminocyclohexyl)methylamino]-5-phenylpyrimidin-2-yl]amino]methyl]phenol has a molecular weight of 403.53 g/mol, XLogP of 4.39, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[(4-aminocyclohexyl)methylamino]-5-phenylpyrimidin-2-yl]amino]methyl]phenol is sourced from PubChem (CID 71052353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).