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

C25H37N5O4S — CID 16683920

IUPAC6-[4-(benzylamino)butylamino]-N-[1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide
SMILESO=C(CCCCCNCCCCNCc1ccccc1)Nc1ccn([C@@H]2CS[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C25H37N5O4S/c31-18-24-34-23(19-35-24)30-16-12-21(29-25(30)33)28-22(32)11-5-2-6-13-26-14-7-8-15-27-17-20-9-3-1-4-10-20/h1,3-4,9-10,12,16,23-24,26-27,31H,2,5-8,11,13-15,17-19H2,(H,28,29,32,33)/t23-,24-/m0/s1
InChIKeyVATNRMRVSRUHFO-ZEQRLZLVSA-N
MW503.67 g/mol
LogP2.48
Rot. Bonds16

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

6-[4-(benzylamino)butylamino]-N-[1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide (PubChem CID 16683920) has the molecular formula C25H37N5O4S and a molecular weight of 503.67 g/mol. Its IUPAC name is 6-[4-(benzylamino)butylamino]-N-[1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide.

Molecular Properties

Compound Name6-[4-(benzylamino)butylamino]-N-[1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide
PubChem CID16683920
Molecular FormulaC25H37N5O4S
Molecular Weight503.67 g/mol
Exact Mass503.26
IUPAC Name6-[4-(benzylamino)butylamino]-N-[1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide
SMILESO=C(CCCCCNCCCCNCc1ccccc1)Nc1ccn([C@@H]2CS[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C25H37N5O4S/c31-18-24-34-23(19-35-24)30-16-12-21(29-25(30)33)28-22(32)11-5-2-6-13-26-14-7-8-15-27-17-20-9-3-1-4-10-20/h1,3-4,9-10,12,16,23-24,26-27,31H,2,5-8,11,13-15,17-19H2,(H,28,29,32,33)/t23-,24-/m0/s1
InChIKeyVATNRMRVSRUHFO-ZEQRLZLVSA-N
XLogP2.48
TPSA117.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 52.48
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-[4-(benzylamino)butylamino]-N-[1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide?
The IUPAC name of 6-[4-(benzylamino)butylamino]-N-[1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide (CID 16683920) is 6-[4-(benzylamino)butylamino]-N-[1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide.
What is the SMILES notation for 6-[4-(benzylamino)butylamino]-N-[1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide?
The canonical SMILES for 6-[4-(benzylamino)butylamino]-N-[1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide is O=C(CCCCCNCCCCNCc1ccccc1)Nc1ccn([C@@H]2CS[C@@H](CO)O2)c(=O)n1.
What is the InChIKey of 6-[4-(benzylamino)butylamino]-N-[1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide?
The InChIKey is VATNRMRVSRUHFO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H37N5O4S/c31-18-24-34-23(19-35-24)30-16-12-21(29-25(30)33)28-22(32)11-5-2-6-13-26-14-7-8-15-27-17-20-9-3-1-4-10-20/h1,3-4,9-10,12,16,23-24,26-27,31H,2,5-8,11,13-15,17-19H2,(H,28,29,32,33)/t23-,24-/m0/s1.
What are the key properties of 6-[4-(benzylamino)butylamino]-N-[1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide?
6-[4-(benzylamino)butylamino]-N-[1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide has a molecular weight of 503.67 g/mol, XLogP of 2.48, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(benzylamino)butylamino]-N-[1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide is sourced from PubChem (CID 16683920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).