4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one

C14H23N3O3S — CID 170058169

IUPAC4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
SMILESCCCCNc1ccn([C@@H]2CSC(COCC)O2)c(=O)n1
InChIInChI=1S/C14H23N3O3S/c1-3-5-7-15-11-6-8-17(14(18)16-11)12-10-21-13(20-12)9-19-4-2/h6,8,12-13H,3-5,7,9-10H2,1-2H3,(H,15,16,18)/t12-,13?/m0/s1
InChIKeyMXNDZMLJMMMCFF-UEWDXFNNSA-N
MW313.42 g/mol
LogP2.08
Rot. Bonds8

About 4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one

4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one (PubChem CID 170058169) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
PubChem CID170058169
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
SMILESCCCCNc1ccn([C@@H]2CSC(COCC)O2)c(=O)n1
InChIInChI=1S/C14H23N3O3S/c1-3-5-7-15-11-6-8-17(14(18)16-11)12-10-21-13(20-12)9-19-4-2/h6,8,12-13H,3-5,7,9-10H2,1-2H3,(H,15,16,18)/t12-,13?/m0/s1
InChIKeyMXNDZMLJMMMCFF-UEWDXFNNSA-N
XLogP2.08
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[butyl(ethyl)amino]-1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 134259487
1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one
CID 11757043
1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one
CID 134259496
1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one
CID 174275747
decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
CID 174451863
4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 171600940
N-[2-oxo-1-[(2R,5R)-2-(phenylmethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-4-yl]acetamide
CID 11360415
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate
CID 46226983
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
N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide
CID 10255748
bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate
CID 70690680

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The IUPAC name of 4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one (CID 170058169) is 4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one.
What is the SMILES notation for 4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The canonical SMILES for 4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one is CCCCNc1ccn([C@@H]2CSC(COCC)O2)c(=O)n1.
What is the InChIKey of 4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The InChIKey is MXNDZMLJMMMCFF-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-3-5-7-15-11-6-8-17(14(18)16-11)12-10-21-13(20-12)9-19-4-2/h6,8,12-13H,3-5,7,9-10H2,1-2H3,(H,15,16,18)/t12-,13?/m0/s1.
What are the key properties of 4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one has a molecular weight of 313.42 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one is sourced from PubChem (CID 170058169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).