1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(2-methylpropyl)amino]pyrimidin-2-one

C14H23N3O3S — CID 170058171

IUPAC1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(2-methylpropyl)amino]pyrimidin-2-one
SMILESCOCC1O[C@H](n2ccc(N(C)CC(C)C)nc2=O)CS1
InChIInChI=1S/C14H23N3O3S/c1-10(2)7-16(3)11-5-6-17(14(18)15-11)12-9-21-13(20-12)8-19-4/h5-6,10,12-13H,7-9H2,1-4H3/t12-,13?/m0/s1
InChIKeyCWMBCWPVUHAWTK-UEWDXFNNSA-N
MW313.42 g/mol
LogP1.57
Rot. Bonds6

About 1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(2-methylpropyl)amino]pyrimidin-2-one

1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(2-methylpropyl)amino]pyrimidin-2-one (PubChem CID 170058171) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(2-methylpropyl)amino]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(2-methylpropyl)amino]pyrimidin-2-one
PubChem CID170058171
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(2-methylpropyl)amino]pyrimidin-2-one
SMILESCOCC1O[C@H](n2ccc(N(C)CC(C)C)nc2=O)CS1
InChIInChI=1S/C14H23N3O3S/c1-10(2)7-16(3)11-5-6-17(14(18)15-11)12-9-21-13(20-12)8-19-4/h5-6,10,12-13H,7-9H2,1-4H3/t12-,13?/m0/s1
InChIKeyCWMBCWPVUHAWTK-UEWDXFNNSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[butyl(methyl)amino]-1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 170058170
4-(dimethylamino)-1-[(5S)-2-(2-methylpropoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 174275753
1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one
CID 134259496
4-[di(propan-2-yl)amino]-1-[(2R,5S)-2-(propan-2-yloxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 171083546
4-[ethyl(methyl)amino]-1-[(5S)-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 174275849
4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 171600940
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-[(2R,5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 134259432
4-amino-1-[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 11256415
4-[ethyl(2-methylpropyl)amino]-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 170058236
4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 170058169

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(2-methylpropyl)amino]pyrimidin-2-one?
The IUPAC name of 1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(2-methylpropyl)amino]pyrimidin-2-one (CID 170058171) is 1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(2-methylpropyl)amino]pyrimidin-2-one.
What is the SMILES notation for 1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(2-methylpropyl)amino]pyrimidin-2-one?
The canonical SMILES for 1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(2-methylpropyl)amino]pyrimidin-2-one is COCC1O[C@H](n2ccc(N(C)CC(C)C)nc2=O)CS1.
What is the InChIKey of 1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(2-methylpropyl)amino]pyrimidin-2-one?
The InChIKey is CWMBCWPVUHAWTK-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-10(2)7-16(3)11-5-6-17(14(18)15-11)12-9-21-13(20-12)8-19-4/h5-6,10,12-13H,7-9H2,1-4H3/t12-,13?/m0/s1.
What are the key properties of 1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(2-methylpropyl)amino]pyrimidin-2-one?
1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(2-methylpropyl)amino]pyrimidin-2-one has a molecular weight of 313.42 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(2-methylpropyl)amino]pyrimidin-2-one is sourced from PubChem (CID 170058171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).