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

C14H23N3O3S — CID 170058170

IUPAC4-[butyl(methyl)amino]-1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
SMILESCCCCN(C)c1ccn([C@@H]2CSC(COC)O2)c(=O)n1
InChIInChI=1S/C14H23N3O3S/c1-4-5-7-16(2)11-6-8-17(14(18)15-11)12-10-21-13(20-12)9-19-3/h6,8,12-13H,4-5,7,9-10H2,1-3H3/t12-,13?/m0/s1
InChIKeyZDWXFFZERPZJKQ-UEWDXFNNSA-N
MW313.42 g/mol
LogP1.71
Rot. Bonds7

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

4-[butyl(methyl)amino]-1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one (PubChem CID 170058170) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-[butyl(methyl)amino]-1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-[butyl(methyl)amino]-1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
PubChem CID170058170
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name4-[butyl(methyl)amino]-1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
SMILESCCCCN(C)c1ccn([C@@H]2CSC(COC)O2)c(=O)n1
InChIInChI=1S/C14H23N3O3S/c1-4-5-7-16(2)11-6-8-17(14(18)15-11)12-10-21-13(20-12)9-19-3/h6,8,12-13H,4-5,7,9-10H2,1-3H3/t12-,13?/m0/s1
InChIKeyZDWXFFZERPZJKQ-UEWDXFNNSA-N
XLogP1.71
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
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

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Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)amino]-1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The IUPAC name of 4-[butyl(methyl)amino]-1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one (CID 170058170) is 4-[butyl(methyl)amino]-1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one.
What is the SMILES notation for 4-[butyl(methyl)amino]-1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The canonical SMILES for 4-[butyl(methyl)amino]-1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one is CCCCN(C)c1ccn([C@@H]2CSC(COC)O2)c(=O)n1.
What is the InChIKey of 4-[butyl(methyl)amino]-1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The InChIKey is ZDWXFFZERPZJKQ-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-4-5-7-16(2)11-6-8-17(14(18)15-11)12-10-21-13(20-12)9-19-3/h6,8,12-13H,4-5,7,9-10H2,1-3H3/t12-,13?/m0/s1.
What are the key properties of 4-[butyl(methyl)amino]-1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
4-[butyl(methyl)amino]-1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one has a molecular weight of 313.42 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(methyl)amino]-1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one is sourced from PubChem (CID 170058170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).