4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide

C20H21FN4O4 — CID 54642929

IUPAC4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
SMILESO=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccncn1
InChIInChI=1S/C20H21FN4O4/c21-14-3-1-13(2-4-14)20(28)25-17-6-5-16(29-18(17)11-26)9-19(27)23-10-15-7-8-22-12-24-15/h1-8,12,16-18,26H,9-11H2,(H,23,27)(H,25,28)/t16-,17+,18+/m0/s1
InChIKeyLTEMDBJMCLHMAZ-RCCFBDPRSA-N
MW400.41 g/mol
LogP0.74
Rot. Bonds7

About 4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide

4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide (PubChem CID 54642929) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 g/mol. Its IUPAC name is 4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
PubChem CID54642929
Molecular FormulaC20H21FN4O4
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC Name4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
SMILESO=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccncn1
InChIInChI=1S/C20H21FN4O4/c21-14-3-1-13(2-4-14)20(28)25-17-6-5-16(29-18(17)11-26)9-19(27)23-10-15-7-8-22-12-24-15/h1-8,12,16-18,26H,9-11H2,(H,23,27)(H,25,28)/t16-,17+,18+/m0/s1
InChIKeyLTEMDBJMCLHMAZ-RCCFBDPRSA-N
XLogP0.74
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide (CID 54642929) is 4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide is O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccncn1.
What is the InChIKey of 4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide?
The InChIKey is LTEMDBJMCLHMAZ-RCCFBDPRSA-N. The full InChI is InChI=1S/C20H21FN4O4/c21-14-3-1-13(2-4-14)20(28)25-17-6-5-16(29-18(17)11-26)9-19(27)23-10-15-7-8-22-12-24-15/h1-8,12,16-18,26H,9-11H2,(H,23,27)(H,25,28)/t16-,17+,18+/m0/s1.
What are the key properties of 4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide?
4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide has a molecular weight of 400.41 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide is sourced from PubChem (CID 54642929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).