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

C21H28N4O4S — CID 16683919

IUPAC6-(benzylamino)-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide
SMILESO=C(CCCCCNCc1ccccc1)Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C21H28N4O4S/c26-14-20-29-19(15-30-20)25-12-10-17(24-21(25)28)23-18(27)9-5-2-6-11-22-13-16-7-3-1-4-8-16/h1,3-4,7-8,10,12,19-20,22,26H,2,5-6,9,11,13-15H2,(H,23,24,27,28)/t19-,20+/m1/s1
InChIKeyJRMJIFDXHPXJMQ-UXHICEINSA-N
MW432.55 g/mol
LogP2.11
Rot. Bonds11

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

6-(benzylamino)-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide (PubChem CID 16683919) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is 6-(benzylamino)-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide.

Molecular Properties

Compound Name6-(benzylamino)-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide
PubChem CID16683919
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name6-(benzylamino)-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide
SMILESO=C(CCCCCNCc1ccccc1)Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C21H28N4O4S/c26-14-20-29-19(15-30-20)25-12-10-17(24-21(25)28)23-18(27)9-5-2-6-11-22-13-16-7-3-1-4-8-16/h1,3-4,7-8,10,12,19-20,22,26H,2,5-6,9,11,13-15H2,(H,23,24,27,28)/t19-,20+/m1/s1
InChIKeyJRMJIFDXHPXJMQ-UXHICEINSA-N
XLogP2.11
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(benzylamino)-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide?
The IUPAC name of 6-(benzylamino)-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide (CID 16683919) is 6-(benzylamino)-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide.
What is the SMILES notation for 6-(benzylamino)-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide?
The canonical SMILES for 6-(benzylamino)-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide is O=C(CCCCCNCc1ccccc1)Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1.
What is the InChIKey of 6-(benzylamino)-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide?
The InChIKey is JRMJIFDXHPXJMQ-UXHICEINSA-N. The full InChI is InChI=1S/C21H28N4O4S/c26-14-20-29-19(15-30-20)25-12-10-17(24-21(25)28)23-18(27)9-5-2-6-11-22-13-16-7-3-1-4-8-16/h1,3-4,7-8,10,12,19-20,22,26H,2,5-6,9,11,13-15H2,(H,23,24,27,28)/t19-,20+/m1/s1.
What are the key properties of 6-(benzylamino)-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide?
6-(benzylamino)-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide has a molecular weight of 432.55 g/mol, XLogP of 2.11, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide is sourced from PubChem (CID 16683919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).