3-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]pyrrolidin-3-ol

C17H22N4O — CID 70779327

IUPAC3-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]pyrrolidin-3-ol
SMILESOC1(CNCCc2nccc(-c3ccccc3)n2)CCNC1
InChIInChI=1S/C17H22N4O/c22-17(8-11-19-13-17)12-18-9-7-16-20-10-6-15(21-16)14-4-2-1-3-5-14/h1-6,10,18-19,22H,7-9,11-13H2
InChIKeySBBZJNHNXOWEAN-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.00
Rot. Bonds6

About 3-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]pyrrolidin-3-ol

3-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]pyrrolidin-3-ol (PubChem CID 70779327) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name3-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]pyrrolidin-3-ol
PubChem CID70779327
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name3-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]pyrrolidin-3-ol
SMILESOC1(CNCCc2nccc(-c3ccccc3)n2)CCNC1
InChIInChI=1S/C17H22N4O/c22-17(8-11-19-13-17)12-18-9-7-16-20-10-6-15(21-16)14-4-2-1-3-5-14/h1-6,10,18-19,22H,7-9,11-13H2
InChIKeySBBZJNHNXOWEAN-UHFFFAOYSA-N
XLogP1.00
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of 3-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]pyrrolidin-3-ol (CID 70779327) is 3-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 3-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for 3-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]pyrrolidin-3-ol is OC1(CNCCc2nccc(-c3ccccc3)n2)CCNC1.
What is the InChIKey of 3-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]pyrrolidin-3-ol?
The InChIKey is SBBZJNHNXOWEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c22-17(8-11-19-13-17)12-18-9-7-16-20-10-6-15(21-16)14-4-2-1-3-5-14/h1-6,10,18-19,22H,7-9,11-13H2.
What are the key properties of 3-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]pyrrolidin-3-ol?
3-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]pyrrolidin-3-ol has a molecular weight of 298.39 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 70779327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).