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

C13H21N3O2S — CID 170058236

IUPAC4-[ethyl(2-methylpropyl)amino]-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one
SMILESCCN(CC(C)C)c1ccn([C@@H]2CSCO2)c(=O)n1
InChIInChI=1S/C13H21N3O2S/c1-4-15(7-10(2)3)11-5-6-16(13(17)14-11)12-8-19-9-18-12/h5-6,10,12H,4,7-9H2,1-3H3/t12-/m0/s1
InChIKeyZIRMVJKNPXMBNG-LBPRGKRZSA-N
MW283.40 g/mol
LogP1.95
Rot. Bonds5

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

4-[ethyl(2-methylpropyl)amino]-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one (PubChem CID 170058236) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-[ethyl(2-methylpropyl)amino]-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-[ethyl(2-methylpropyl)amino]-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one
PubChem CID170058236
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name4-[ethyl(2-methylpropyl)amino]-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one
SMILESCCN(CC(C)C)c1ccn([C@@H]2CSCO2)c(=O)n1
InChIInChI=1S/C13H21N3O2S/c1-4-15(7-10(2)3)11-5-6-16(13(17)14-11)12-8-19-9-18-12/h5-6,10,12H,4,7-9H2,1-3H3/t12-/m0/s1
InChIKeyZIRMVJKNPXMBNG-LBPRGKRZSA-N
XLogP1.95
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(2-methylpropyl)amino]-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The IUPAC name of 4-[ethyl(2-methylpropyl)amino]-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one (CID 170058236) is 4-[ethyl(2-methylpropyl)amino]-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one.
What is the SMILES notation for 4-[ethyl(2-methylpropyl)amino]-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The canonical SMILES for 4-[ethyl(2-methylpropyl)amino]-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one is CCN(CC(C)C)c1ccn([C@@H]2CSCO2)c(=O)n1.
What is the InChIKey of 4-[ethyl(2-methylpropyl)amino]-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The InChIKey is ZIRMVJKNPXMBNG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-4-15(7-10(2)3)11-5-6-16(13(17)14-11)12-8-19-9-18-12/h5-6,10,12H,4,7-9H2,1-3H3/t12-/m0/s1.
What are the key properties of 4-[ethyl(2-methylpropyl)amino]-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
4-[ethyl(2-methylpropyl)amino]-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one has a molecular weight of 283.40 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2-methylpropyl)amino]-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one is sourced from PubChem (CID 170058236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).