5-[5-(benzylamino)pentylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]pentanamide

C25H37N5O4S — CID 22006322

IUPAC5-[5-(benzylamino)pentylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]pentanamide
SMILESO=C(CCCCNCCCCCNCc1ccccc1)Nc1ccn(C2CSC(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)11-5-8-14-26-13-6-2-7-15-27-17-20-9-3-1-4-10-20/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)
InChIKeyAYPAWZJZWOCBAA-UHFFFAOYSA-N
MW503.67 g/mol
LogP2.48
Rot. Bonds16

About 5-[5-(benzylamino)pentylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]pentanamide

5-[5-(benzylamino)pentylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]pentanamide (PubChem CID 22006322) has the molecular formula C25H37N5O4S and a molecular weight of 503.67 g/mol. Its IUPAC name is 5-[5-(benzylamino)pentylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]pentanamide.

Molecular Properties

Compound Name5-[5-(benzylamino)pentylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]pentanamide
PubChem CID22006322
Molecular FormulaC25H37N5O4S
Molecular Weight503.67 g/mol
Exact Mass503.26
IUPAC Name5-[5-(benzylamino)pentylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]pentanamide
SMILESO=C(CCCCNCCCCCNCc1ccccc1)Nc1ccn(C2CSC(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)11-5-8-14-26-13-6-2-7-15-27-17-20-9-3-1-4-10-20/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)
InChIKeyAYPAWZJZWOCBAA-UHFFFAOYSA-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 5-[5-(benzylamino)pentylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]pentanamide?
The IUPAC name of 5-[5-(benzylamino)pentylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]pentanamide (CID 22006322) is 5-[5-(benzylamino)pentylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]pentanamide.
What is the SMILES notation for 5-[5-(benzylamino)pentylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]pentanamide?
The canonical SMILES for 5-[5-(benzylamino)pentylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]pentanamide is O=C(CCCCNCCCCCNCc1ccccc1)Nc1ccn(C2CSC(CO)O2)c(=O)n1.
What is the InChIKey of 5-[5-(benzylamino)pentylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]pentanamide?
The InChIKey is AYPAWZJZWOCBAA-UHFFFAOYSA-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)11-5-8-14-26-13-6-2-7-15-27-17-20-9-3-1-4-10-20/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).
What are the key properties of 5-[5-(benzylamino)pentylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]pentanamide?
5-[5-(benzylamino)pentylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]pentanamide 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 5-[5-(benzylamino)pentylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]pentanamide is sourced from PubChem (CID 22006322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).