4-fluoro-N-[3-[3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide

C20H24FN3O5 — CID 71088843

IUPAC4-fluoro-N-[3-[3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide
SMILESCc1cn([C@H]2CC[C@@H](CO)O2)c(=O)n(CCCNC(=O)c2ccc(F)cc2)c1=O
InChIInChI=1S/C20H24FN3O5/c1-13-11-24(17-8-7-16(12-25)29-17)20(28)23(19(13)27)10-2-9-22-18(26)14-3-5-15(21)6-4-14/h3-6,11,16-17,25H,2,7-10,12H2,1H3,(H,22,26)/t16-,17+/m0/s1
InChIKeyBSPYVWBPMVHRTD-DLBZAZTESA-N
MW405.43 g/mol
LogP0.95
Rot. Bonds7

About 4-fluoro-N-[3-[3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide

4-fluoro-N-[3-[3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide (PubChem CID 71088843) has the molecular formula C20H24FN3O5 and a molecular weight of 405.43 g/mol. Its IUPAC name is 4-fluoro-N-[3-[3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide
PubChem CID71088843
Molecular FormulaC20H24FN3O5
Molecular Weight405.43 g/mol
Exact Mass405.17
IUPAC Name4-fluoro-N-[3-[3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide
SMILESCc1cn([C@H]2CC[C@@H](CO)O2)c(=O)n(CCCNC(=O)c2ccc(F)cc2)c1=O
InChIInChI=1S/C20H24FN3O5/c1-13-11-24(17-8-7-16(12-25)29-17)20(28)23(19(13)27)10-2-9-22-18(26)14-3-5-15(21)6-4-14/h3-6,11,16-17,25H,2,7-10,12H2,1H3,(H,22,26)/t16-,17+/m0/s1
InChIKeyBSPYVWBPMVHRTD-DLBZAZTESA-N
XLogP0.95
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide
CID 24985186
3-[(4-fluorophenyl)methyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71088808
3-cyano-4-(19F)fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl](19F)benzamide
CID 24985356
4-fluoro-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]-3-(trifluoromethyl)benzamide
CID 59760594
3-cyano-4-fluoro-N-[5-[[3-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]amino]-5-oxopentyl]benzamide
CID 143638699
6-hydrazinyl-N-[3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]pyridine-3-carboxamide
CID 73443015
3-cyano-4-(18F)fluoro-N-[6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexyl](18F)benzamide
CID 25177642
4-ethyl-N-[5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10193746
3-(6-(18F)fluorohexyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 24985532
4-(aminomethyl)-N-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethyl]benzamide
CID 70891082
4-(benzotriazol-1-yloxy)-3-cyano-N-[3-[3-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide
CID 71067209
N-[2-[(2R,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]-4-fluorobenzamide
CID 54645626

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide (CID 71088843) is 4-fluoro-N-[3-[3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide is Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)n(CCCNC(=O)c2ccc(F)cc2)c1=O.
What is the InChIKey of 4-fluoro-N-[3-[3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide?
The InChIKey is BSPYVWBPMVHRTD-DLBZAZTESA-N. The full InChI is InChI=1S/C20H24FN3O5/c1-13-11-24(17-8-7-16(12-25)29-17)20(28)23(19(13)27)10-2-9-22-18(26)14-3-5-15(21)6-4-14/h3-6,11,16-17,25H,2,7-10,12H2,1H3,(H,22,26)/t16-,17+/m0/s1.
What are the key properties of 4-fluoro-N-[3-[3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide?
4-fluoro-N-[3-[3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide has a molecular weight of 405.43 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide is sourced from PubChem (CID 71088843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).