3-(4-methylphenyl)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidin-3-ol

C20H26N4O2 — CID 46977107

IUPAC3-(4-methylphenyl)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidin-3-ol
SMILESCc1ccc(C2(O)CCN(Cc3ccnc(N4CCOCC4)n3)C2)cc1
InChIInChI=1S/C20H26N4O2/c1-16-2-4-17(5-3-16)20(25)7-9-23(15-20)14-18-6-8-21-19(22-18)24-10-12-26-13-11-24/h2-6,8,25H,7,9-15H2,1H3
InChIKeyDBYJMALVCFOFRM-UHFFFAOYSA-N
MW354.45 g/mol
LogP1.72
Rot. Bonds4

About 3-(4-methylphenyl)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidin-3-ol

3-(4-methylphenyl)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidin-3-ol (PubChem CID 46977107) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidin-3-ol
PubChem CID46977107
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name3-(4-methylphenyl)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidin-3-ol
SMILESCc1ccc(C2(O)CCN(Cc3ccnc(N4CCOCC4)n3)C2)cc1
InChIInChI=1S/C20H26N4O2/c1-16-2-4-17(5-3-16)20(25)7-9-23(15-20)14-18-6-8-21-19(22-18)24-10-12-26-13-11-24/h2-6,8,25H,7,9-15H2,1H3
InChIKeyDBYJMALVCFOFRM-UHFFFAOYSA-N
XLogP1.72
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of 3-(4-methylphenyl)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidin-3-ol (CID 46977107) is 3-(4-methylphenyl)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 3-(4-methylphenyl)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for 3-(4-methylphenyl)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidin-3-ol is Cc1ccc(C2(O)CCN(Cc3ccnc(N4CCOCC4)n3)C2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidin-3-ol?
The InChIKey is DBYJMALVCFOFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-16-2-4-17(5-3-16)20(25)7-9-23(15-20)14-18-6-8-21-19(22-18)24-10-12-26-13-11-24/h2-6,8,25H,7,9-15H2,1H3.
What are the key properties of 3-(4-methylphenyl)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidin-3-ol?
3-(4-methylphenyl)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidin-3-ol has a molecular weight of 354.45 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 46977107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).