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N,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C15H26FN3O5 — CID 175888837

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCN(CC)CC.O=c1ccn([C@@]2(F)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C9H11FN2O5.C6H15N/c10-9(3-5(14)6(4-13)17-9)12-2-1-7(15)11-8(12)16;1-4-7(5-2)6-3/h1-2,5-6,13-14H,3-4H2,(H,11,15,16);4-6H2,1-3H3/t5-,6+,9-;/m0./s1
InChIKeyPCWQLGFYNILKQF-JFFDMDNDSA-N
MW347.39 g/mol
LogP-0.39
Rot. Bonds5

About N,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

N,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 175888837) has the molecular formula C15H26FN3O5 and a molecular weight of 347.39 g/mol. Its IUPAC name is N,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound NameN,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID175888837
Molecular FormulaC15H26FN3O5
Molecular Weight347.39 g/mol
Exact Mass347.19
IUPAC NameN,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCN(CC)CC.O=c1ccn([C@@]2(F)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C9H11FN2O5.C6H15N/c10-9(3-5(14)6(4-13)17-9)12-2-1-7(15)11-8(12)16;1-4-7(5-2)6-3/h1-2,5-6,13-14H,3-4H2,(H,11,15,16);4-6H2,1-3H3/t5-,6+,9-;/m0./s1
InChIKeyPCWQLGFYNILKQF-JFFDMDNDSA-N
XLogP-0.39
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of N,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 175888837) is N,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for N,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for N,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CCN(CC)CC.O=c1ccn([C@@]2(F)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of N,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is PCWQLGFYNILKQF-JFFDMDNDSA-N. The full InChI is InChI=1S/C9H11FN2O5.C6H15N/c10-9(3-5(14)6(4-13)17-9)12-2-1-7(15)11-8(12)16;1-4-7(5-2)6-3/h1-2,5-6,13-14H,3-4H2,(H,11,15,16);4-6H2,1-3H3/t5-,6+,9-;/m0./s1.
What are the key properties of N,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
N,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 347.39 g/mol, XLogP of -0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 175888837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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