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

C16H27N3O3S — CID 134259487

IUPAC4-[butyl(ethyl)amino]-1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
SMILESCCCCN(CC)c1ccn([C@H]2CS[C@@H](COCC)O2)c(=O)n1
InChIInChI=1S/C16H27N3O3S/c1-4-7-9-18(5-2)13-8-10-19(16(20)17-13)14-12-23-15(22-14)11-21-6-3/h8,10,14-15H,4-7,9,11-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyNOWIZWXBYYCHDK-CABCVRRESA-N
MW341.48 g/mol
LogP2.49
Rot. Bonds9

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

4-[butyl(ethyl)amino]-1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one (PubChem CID 134259487) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 4-[butyl(ethyl)amino]-1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-[butyl(ethyl)amino]-1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
PubChem CID134259487
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name4-[butyl(ethyl)amino]-1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
SMILESCCCCN(CC)c1ccn([C@H]2CS[C@@H](COCC)O2)c(=O)n1
InChIInChI=1S/C16H27N3O3S/c1-4-7-9-18(5-2)13-8-10-19(16(20)17-13)14-12-23-15(22-14)11-21-6-3/h8,10,14-15H,4-7,9,11-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyNOWIZWXBYYCHDK-CABCVRRESA-N
XLogP2.49
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one
CID 174275747
4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 171600940
1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one
CID 134259496
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-(dimethylamino)-1-[(5S)-2-(2-methylpropoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 174275753
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
[(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
bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate
CID 70690680
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-[butyl(ethyl)amino]-1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The IUPAC name of 4-[butyl(ethyl)amino]-1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one (CID 134259487) is 4-[butyl(ethyl)amino]-1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one.
What is the SMILES notation for 4-[butyl(ethyl)amino]-1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The canonical SMILES for 4-[butyl(ethyl)amino]-1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one is CCCCN(CC)c1ccn([C@H]2CS[C@@H](COCC)O2)c(=O)n1.
What is the InChIKey of 4-[butyl(ethyl)amino]-1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The InChIKey is NOWIZWXBYYCHDK-CABCVRRESA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-4-7-9-18(5-2)13-8-10-19(16(20)17-13)14-12-23-15(22-14)11-21-6-3/h8,10,14-15H,4-7,9,11-12H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of 4-[butyl(ethyl)amino]-1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
4-[butyl(ethyl)amino]-1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one has a molecular weight of 341.48 g/mol, XLogP of 2.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(ethyl)amino]-1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one is sourced from PubChem (CID 134259487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).