4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one

C15H25N3O3S — CID 171600940

IUPAC4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
SMILESCCCOC[C@@H]1O[C@H](n2ccc(N(CC)CC)nc2=O)CS1
InChIInChI=1S/C15H25N3O3S/c1-4-9-20-10-14-21-13(11-22-14)18-8-7-12(16-15(18)19)17(5-2)6-3/h7-8,13-14H,4-6,9-11H2,1-3H3/t13-,14+/m0/s1
InChIKeyVLWIOEIAMMWHDH-UONOGXRCSA-N
MW327.45 g/mol
LogP2.10
Rot. Bonds8

About 4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one

4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one (PubChem CID 171600940) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is 4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
PubChem CID171600940
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
SMILESCCCOC[C@@H]1O[C@H](n2ccc(N(CC)CC)nc2=O)CS1
InChIInChI=1S/C15H25N3O3S/c1-4-9-20-10-14-21-13(11-22-14)18-8-7-12(16-15(18)19)17(5-2)6-3/h7-8,13-14H,4-6,9-11H2,1-3H3/t13-,14+/m0/s1
InChIKeyVLWIOEIAMMWHDH-UONOGXRCSA-N
XLogP2.10
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one
CID 174275747
4-[butyl(ethyl)amino]-1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 134259487
1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one
CID 134259496
4-[ethyl(methyl)amino]-1-[(5S)-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 174275849
4-(dimethylamino)-1-[(5S)-2-(2-methylpropoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 174275753
4-[butyl(methyl)amino]-1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 170058170
4-[di(propan-2-yl)amino]-1-[(2R,5S)-2-(propan-2-yloxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 171083546
1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(2-methylpropyl)amino]pyrimidin-2-one
CID 170058171
4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 170058169
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate
CID 46226983
4-amino-1-[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 11256415
2-[2-[2-[[5-(4-ethyl-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]ethoxy]ethoxy]ethyl acetate
CID 163790722

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The IUPAC name of 4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one (CID 171600940) is 4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one.
What is the SMILES notation for 4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The canonical SMILES for 4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one is CCCOC[C@@H]1O[C@H](n2ccc(N(CC)CC)nc2=O)CS1.
What is the InChIKey of 4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The InChIKey is VLWIOEIAMMWHDH-UONOGXRCSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-4-9-20-10-14-21-13(11-22-14)18-8-7-12(16-15(18)19)17(5-2)6-3/h7-8,13-14H,4-6,9-11H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of 4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one has a molecular weight of 327.45 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one is sourced from PubChem (CID 171600940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).