1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one

C14H23N3O3S — CID 134259496

IUPAC1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one
SMILESCCOC[C@H]1O[C@@H](n2ccc(N(C)C(C)C)nc2=O)CS1
InChIInChI=1S/C14H23N3O3S/c1-5-19-8-13-20-12(9-21-13)17-7-6-11(15-14(17)18)16(4)10(2)3/h6-7,10,12-13H,5,8-9H2,1-4H3/t12-,13+/m1/s1
InChIKeyVFZGUEZQKOCVKL-OLZOCXBDSA-N
MW313.42 g/mol
LogP1.71
Rot. Bonds6

About 1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one

1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one (PubChem CID 134259496) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one
PubChem CID134259496
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one
SMILESCCOC[C@H]1O[C@@H](n2ccc(N(C)C(C)C)nc2=O)CS1
InChIInChI=1S/C14H23N3O3S/c1-5-19-8-13-20-12(9-21-13)17-7-6-11(15-14(17)18)16(4)10(2)3/h6-7,10,12-13H,5,8-9H2,1-4H3/t12-,13+/m1/s1
InChIKeyVFZGUEZQKOCVKL-OLZOCXBDSA-N
XLogP1.71
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[butyl(ethyl)amino]-1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 134259487
4-(dimethylamino)-1-[(5S)-2-(2-methylpropoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 174275753
4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 171600940
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
1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one
CID 174275747
4-[butyl(methyl)amino]-1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 170058170
4-[ethyl(methyl)amino]-1-[(5S)-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 174275849
4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 170058169
4-amino-1-[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 11256415
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate
CID 46226983
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 1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one?
The IUPAC name of 1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one (CID 134259496) is 1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one.
What is the SMILES notation for 1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one?
The canonical SMILES for 1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one is CCOC[C@H]1O[C@@H](n2ccc(N(C)C(C)C)nc2=O)CS1.
What is the InChIKey of 1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one?
The InChIKey is VFZGUEZQKOCVKL-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-5-19-8-13-20-12(9-21-13)17-7-6-11(15-14(17)18)16(4)10(2)3/h6-7,10,12-13H,5,8-9H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of 1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one?
1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one has a molecular weight of 313.42 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one is sourced from PubChem (CID 134259496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).