3-(2-methylphenyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-ol

C21H22N4O — CID 56710663

IUPAC3-(2-methylphenyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-ol
SMILESCc1ccccc1C1(O)CCN(Cc2cnc(-c3ccccn3)nc2)C1
InChIInChI=1S/C21H22N4O/c1-16-6-2-3-7-18(16)21(26)9-11-25(15-21)14-17-12-23-20(24-13-17)19-8-4-5-10-22-19/h2-8,10,12-13,26H,9,11,14-15H2,1H3
InChIKeyYSOFLCHHZVMLQR-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.94
Rot. Bonds4

About 3-(2-methylphenyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-ol

3-(2-methylphenyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-ol (PubChem CID 56710663) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-ol
PubChem CID56710663
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name3-(2-methylphenyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-ol
SMILESCc1ccccc1C1(O)CCN(Cc2cnc(-c3ccccn3)nc2)C1
InChIInChI=1S/C21H22N4O/c1-16-6-2-3-7-18(16)21(26)9-11-25(15-21)14-17-12-23-20(24-13-17)19-8-4-5-10-22-19/h2-8,10,12-13,26H,9,11,14-15H2,1H3
InChIKeyYSOFLCHHZVMLQR-UHFFFAOYSA-N
XLogP2.94
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of 3-(2-methylphenyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-ol (CID 56710663) is 3-(2-methylphenyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 3-(2-methylphenyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for 3-(2-methylphenyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-ol is Cc1ccccc1C1(O)CCN(Cc2cnc(-c3ccccn3)nc2)C1.
What is the InChIKey of 3-(2-methylphenyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-ol?
The InChIKey is YSOFLCHHZVMLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-16-6-2-3-7-18(16)21(26)9-11-25(15-21)14-17-12-23-20(24-13-17)19-8-4-5-10-22-19/h2-8,10,12-13,26H,9,11,14-15H2,1H3.
What are the key properties of 3-(2-methylphenyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-ol?
3-(2-methylphenyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-ol has a molecular weight of 346.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 56710663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).