1-[4-[5-(2-methylpyrimidin-5-yl)-1,5-diazocan-1-yl]piperidin-1-yl]propan-1-one

C19H31N5O — CID 167284811

IUPAC1-[4-[5-(2-methylpyrimidin-5-yl)-1,5-diazocan-1-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(N2CCCN(c3cnc(C)nc3)CCC2)CC1
InChIInChI=1S/C19H31N5O/c1-3-19(25)24-12-6-17(7-13-24)22-8-4-10-23(11-5-9-22)18-14-20-16(2)21-15-18/h14-15,17H,3-13H2,1-2H3
InChIKeyGCLATAGJFWGTND-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.09
Rot. Bonds3

About 1-[4-[5-(2-methylpyrimidin-5-yl)-1,5-diazocan-1-yl]piperidin-1-yl]propan-1-one

1-[4-[5-(2-methylpyrimidin-5-yl)-1,5-diazocan-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 167284811) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[4-[5-(2-methylpyrimidin-5-yl)-1,5-diazocan-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[5-(2-methylpyrimidin-5-yl)-1,5-diazocan-1-yl]piperidin-1-yl]propan-1-one
PubChem CID167284811
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name1-[4-[5-(2-methylpyrimidin-5-yl)-1,5-diazocan-1-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(N2CCCN(c3cnc(C)nc3)CCC2)CC1
InChIInChI=1S/C19H31N5O/c1-3-19(25)24-12-6-17(7-13-24)22-8-4-10-23(11-5-9-22)18-14-20-16(2)21-15-18/h14-15,17H,3-13H2,1-2H3
InChIKeyGCLATAGJFWGTND-UHFFFAOYSA-N
XLogP2.09
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(2-methylpyrimidin-5-yl)-1,5-diazocan-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[5-(2-methylpyrimidin-5-yl)-1,5-diazocan-1-yl]piperidin-1-yl]propan-1-one (CID 167284811) is 1-[4-[5-(2-methylpyrimidin-5-yl)-1,5-diazocan-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[5-(2-methylpyrimidin-5-yl)-1,5-diazocan-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[5-(2-methylpyrimidin-5-yl)-1,5-diazocan-1-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(N2CCCN(c3cnc(C)nc3)CCC2)CC1.
What is the InChIKey of 1-[4-[5-(2-methylpyrimidin-5-yl)-1,5-diazocan-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is GCLATAGJFWGTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O/c1-3-19(25)24-12-6-17(7-13-24)22-8-4-10-23(11-5-9-22)18-14-20-16(2)21-15-18/h14-15,17H,3-13H2,1-2H3.
What are the key properties of 1-[4-[5-(2-methylpyrimidin-5-yl)-1,5-diazocan-1-yl]piperidin-1-yl]propan-1-one?
1-[4-[5-(2-methylpyrimidin-5-yl)-1,5-diazocan-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 345.49 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(2-methylpyrimidin-5-yl)-1,5-diazocan-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 167284811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).