6-[6-(benzylamino)hexylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide

C27H41N5O4S — CID 16683922

IUPAC6-[6-(benzylamino)hexylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide
SMILESO=C(CCCCCNCCCCCCNCc1ccccc1)Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C27H41N5O4S/c33-20-26-36-25(21-37-26)32-18-14-23(31-27(32)35)30-24(34)13-7-4-10-16-28-15-8-1-2-9-17-29-19-22-11-5-3-6-12-22/h3,5-6,11-12,14,18,25-26,28-29,33H,1-2,4,7-10,13,15-17,19-21H2,(H,30,31,34,35)/t25-,26+/m1/s1
InChIKeyWIWOIGGLXABVNF-FTJBHMTQSA-N
MW531.72 g/mol
LogP3.26
Rot. Bonds18

About 6-[6-(benzylamino)hexylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide

6-[6-(benzylamino)hexylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide (PubChem CID 16683922) has the molecular formula C27H41N5O4S and a molecular weight of 531.72 g/mol. Its IUPAC name is 6-[6-(benzylamino)hexylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide.

Molecular Properties

Compound Name6-[6-(benzylamino)hexylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide
PubChem CID16683922
Molecular FormulaC27H41N5O4S
Molecular Weight531.72 g/mol
Exact Mass531.29
IUPAC Name6-[6-(benzylamino)hexylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide
SMILESO=C(CCCCCNCCCCCCNCc1ccccc1)Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C27H41N5O4S/c33-20-26-36-25(21-37-26)32-18-14-23(31-27(32)35)30-24(34)13-7-4-10-16-28-15-8-1-2-9-17-29-19-22-11-5-3-6-12-22/h3,5-6,11-12,14,18,25-26,28-29,33H,1-2,4,7-10,13,15-17,19-21H2,(H,30,31,34,35)/t25-,26+/m1/s1
InChIKeyWIWOIGGLXABVNF-FTJBHMTQSA-N
XLogP3.26
TPSA117.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.72
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 6-[6-(benzylamino)hexylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide?
The IUPAC name of 6-[6-(benzylamino)hexylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide (CID 16683922) is 6-[6-(benzylamino)hexylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide.
What is the SMILES notation for 6-[6-(benzylamino)hexylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide?
The canonical SMILES for 6-[6-(benzylamino)hexylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide is O=C(CCCCCNCCCCCCNCc1ccccc1)Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1.
What is the InChIKey of 6-[6-(benzylamino)hexylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide?
The InChIKey is WIWOIGGLXABVNF-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H41N5O4S/c33-20-26-36-25(21-37-26)32-18-14-23(31-27(32)35)30-24(34)13-7-4-10-16-28-15-8-1-2-9-17-29-19-22-11-5-3-6-12-22/h3,5-6,11-12,14,18,25-26,28-29,33H,1-2,4,7-10,13,15-17,19-21H2,(H,30,31,34,35)/t25-,26+/m1/s1.
What are the key properties of 6-[6-(benzylamino)hexylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide?
6-[6-(benzylamino)hexylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide has a molecular weight of 531.72 g/mol, XLogP of 3.26, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(benzylamino)hexylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide is sourced from PubChem (CID 16683922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).