N-[5-fluoro-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-3-methylbenzamide

C16H16FN3O5 — CID 20803014

IUPACN-[5-fluoro-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nc(=O)n(C3COC(CO)O3)cc2F)c1
InChIInChI=1S/C16H16FN3O5/c1-9-3-2-4-10(5-9)15(22)18-14-11(17)6-20(16(23)19-14)12-8-24-13(7-21)25-12/h2-6,12-13,21H,7-8H2,1H3,(H,18,19,22,23)
InChIKeyNDBAEJOZLYXWER-UHFFFAOYSA-N
MW349.32 g/mol
LogP0.81
Rot. Bonds4

About N-[5-fluoro-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-3-methylbenzamide

N-[5-fluoro-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-3-methylbenzamide (PubChem CID 20803014) has the molecular formula C16H16FN3O5 and a molecular weight of 349.32 g/mol. Its IUPAC name is N-[5-fluoro-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-fluoro-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-3-methylbenzamide
PubChem CID20803014
Molecular FormulaC16H16FN3O5
Molecular Weight349.32 g/mol
Exact Mass349.11
IUPAC NameN-[5-fluoro-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nc(=O)n(C3COC(CO)O3)cc2F)c1
InChIInChI=1S/C16H16FN3O5/c1-9-3-2-4-10(5-9)15(22)18-14-11(17)6-20(16(23)19-14)12-8-24-13(7-21)25-12/h2-6,12-13,21H,7-8H2,1H3,(H,18,19,22,23)
InChIKeyNDBAEJOZLYXWER-UHFFFAOYSA-N
XLogP0.81
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-fluoro-1-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]cyclohexanecarboxamide
CID 10172163
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3-methylbenzamide
CID 54177062
N-[1-[6-(deuteriomethyl)-4-fluoro-5-hydroxyoxan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 58060700
actinium;[1-[(2S)-2-ethyl-1,3-dioxolan-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]azanide
CID 59893465
N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]pyridine-3-carboxamide
CID 57172039
1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea
CID 59035568
butyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
CID 142440988
[(2R,3R,4R,5R)-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyl-4-(3,4,5-trimethoxybenzoyl)oxyoxolan-3-yl] 3,4,5-trimethoxybenzoate
CID 10079170
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 11763101
N-[4-(4-fluorophenyl)-3-oxopyrazin-2-yl]-3-methylbenzamide
CID 53118380
N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50819996
N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94090225

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-3-methylbenzamide?
The IUPAC name of N-[5-fluoro-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-3-methylbenzamide (CID 20803014) is N-[5-fluoro-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-3-methylbenzamide.
What is the SMILES notation for N-[5-fluoro-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-3-methylbenzamide?
The canonical SMILES for N-[5-fluoro-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2nc(=O)n(C3COC(CO)O3)cc2F)c1.
What is the InChIKey of N-[5-fluoro-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-3-methylbenzamide?
The InChIKey is NDBAEJOZLYXWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O5/c1-9-3-2-4-10(5-9)15(22)18-14-11(17)6-20(16(23)19-14)12-8-24-13(7-21)25-12/h2-6,12-13,21H,7-8H2,1H3,(H,18,19,22,23).
What are the key properties of N-[5-fluoro-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-3-methylbenzamide?
N-[5-fluoro-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-3-methylbenzamide has a molecular weight of 349.32 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-3-methylbenzamide is sourced from PubChem (CID 20803014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).