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

C24H35N5O4S — CID 22006323

IUPAC6-[3-(benzylamino)propylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide
SMILESO=C(CCCCCNCCCNCc1ccccc1)Nc1ccn(C2CSC(CO)O2)c(=O)n1
InChIInChI=1S/C24H35N5O4S/c30-17-23-33-22(18-34-23)29-15-11-20(28-24(29)32)27-21(31)10-5-2-6-12-25-13-7-14-26-16-19-8-3-1-4-9-19/h1,3-4,8-9,11,15,22-23,25-26,30H,2,5-7,10,12-14,16-18H2,(H,27,28,31,32)
InChIKeyJMIVYWLUGWFWHK-UHFFFAOYSA-N
MW489.64 g/mol
LogP2.09
Rot. Bonds15

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

6-[3-(benzylamino)propylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide (PubChem CID 22006323) has the molecular formula C24H35N5O4S and a molecular weight of 489.64 g/mol. Its IUPAC name is 6-[3-(benzylamino)propylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide.

Molecular Properties

Compound Name6-[3-(benzylamino)propylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide
PubChem CID22006323
Molecular FormulaC24H35N5O4S
Molecular Weight489.64 g/mol
Exact Mass489.24
IUPAC Name6-[3-(benzylamino)propylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide
SMILESO=C(CCCCCNCCCNCc1ccccc1)Nc1ccn(C2CSC(CO)O2)c(=O)n1
InChIInChI=1S/C24H35N5O4S/c30-17-23-33-22(18-34-23)29-15-11-20(28-24(29)32)27-21(31)10-5-2-6-12-25-13-7-14-26-16-19-8-3-1-4-9-19/h1,3-4,8-9,11,15,22-23,25-26,30H,2,5-7,10,12-14,16-18H2,(H,27,28,31,32)
InChIKeyJMIVYWLUGWFWHK-UHFFFAOYSA-N
XLogP2.09
TPSA117.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 52.09
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-[3-(benzylamino)propylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide?
The IUPAC name of 6-[3-(benzylamino)propylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide (CID 22006323) is 6-[3-(benzylamino)propylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide.
What is the SMILES notation for 6-[3-(benzylamino)propylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide?
The canonical SMILES for 6-[3-(benzylamino)propylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide is O=C(CCCCCNCCCNCc1ccccc1)Nc1ccn(C2CSC(CO)O2)c(=O)n1.
What is the InChIKey of 6-[3-(benzylamino)propylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide?
The InChIKey is JMIVYWLUGWFWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O4S/c30-17-23-33-22(18-34-23)29-15-11-20(28-24(29)32)27-21(31)10-5-2-6-12-25-13-7-14-26-16-19-8-3-1-4-9-19/h1,3-4,8-9,11,15,22-23,25-26,30H,2,5-7,10,12-14,16-18H2,(H,27,28,31,32).
What are the key properties of 6-[3-(benzylamino)propylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide?
6-[3-(benzylamino)propylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide has a molecular weight of 489.64 g/mol, XLogP of 2.09, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(benzylamino)propylamino]-N-[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide is sourced from PubChem (CID 22006323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).