N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-fluoro-1,3-benzodioxole-5-carboxamide

C17H14F3N3O6 — CID 144710725

IUPACN-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-fluoro-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccn(C2OC(CO)CC2(F)F)c(=O)n1)c1ccc2c(c1F)OCO2
InChIInChI=1S/C17H14F3N3O6/c18-12-9(1-2-10-13(12)28-7-27-10)14(25)21-11-3-4-23(16(26)22-11)15-17(19,20)5-8(6-24)29-15/h1-4,8,15,24H,5-7H2,(H,21,22,25,26)
InChIKeyBJUGKXKBNRQWOV-UHFFFAOYSA-N
MW413.31 g/mol
LogP1.28
Rot. Bonds4

About N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-fluoro-1,3-benzodioxole-5-carboxamide

N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-fluoro-1,3-benzodioxole-5-carboxamide (PubChem CID 144710725) has the molecular formula C17H14F3N3O6 and a molecular weight of 413.31 g/mol. Its IUPAC name is N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-fluoro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-fluoro-1,3-benzodioxole-5-carboxamide
PubChem CID144710725
Molecular FormulaC17H14F3N3O6
Molecular Weight413.31 g/mol
Exact Mass413.08
IUPAC NameN-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-fluoro-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccn(C2OC(CO)CC2(F)F)c(=O)n1)c1ccc2c(c1F)OCO2
InChIInChI=1S/C17H14F3N3O6/c18-12-9(1-2-10-13(12)28-7-27-10)14(25)21-11-3-4-23(16(26)22-11)15-17(19,20)5-8(6-24)29-15/h1-4,8,15,24H,5-7H2,(H,21,22,25,26)
InChIKeyBJUGKXKBNRQWOV-UHFFFAOYSA-N
XLogP1.28
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[(2R,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 135126899
4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134312316
N-[1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 123995055
2,4-dichloro-N-[1-(3,3-difluoro-5-methyloxolan-2-yl)-2-oxopyrimidin-4-yl]benzamide
CID 144625641
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 90428244
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 140703558
4-[2-(dimethylamino)ethylamino]-1-[(2R)-5-[[2-(dimethylamino)ethylamino]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 162557097
N-[1-[(4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 144710745
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-1,3-benzodioxole-5-carboxamide
CID 140703537
N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]acetamide
CID 144840292
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3,4-trimethoxybenzamide
CID 90153574
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-fluoro-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-fluoro-1,3-benzodioxole-5-carboxamide (CID 144710725) is N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-fluoro-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-fluoro-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-fluoro-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccn(C2OC(CO)CC2(F)F)c(=O)n1)c1ccc2c(c1F)OCO2.
What is the InChIKey of N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-fluoro-1,3-benzodioxole-5-carboxamide?
The InChIKey is BJUGKXKBNRQWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O6/c18-12-9(1-2-10-13(12)28-7-27-10)14(25)21-11-3-4-23(16(26)22-11)15-17(19,20)5-8(6-24)29-15/h1-4,8,15,24H,5-7H2,(H,21,22,25,26).
What are the key properties of N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-fluoro-1,3-benzodioxole-5-carboxamide?
N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-fluoro-1,3-benzodioxole-5-carboxamide has a molecular weight of 413.31 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-fluoro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 144710725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).