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

C17H15F2N3O6 — CID 135126899

IUPACN-[1-[(2R,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccn([C@@H]2O[C@H](CO)CC2(F)F)c(=O)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15F2N3O6/c18-17(19)6-10(7-23)28-15(17)22-4-3-13(21-16(22)25)20-14(24)9-1-2-11-12(5-9)27-8-26-11/h1-5,10,15,23H,6-8H2,(H,20,21,24,25)/t10-,15+/m0/s1
InChIKeyQKJUGAXVOZLGOP-ZUZCIYMTSA-N
MW395.32 g/mol
LogP1.14
Rot. Bonds4

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

N-[1-[(2R,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 135126899) has the molecular formula C17H15F2N3O6 and a molecular weight of 395.32 g/mol. Its IUPAC name is N-[1-[(2R,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(2R,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID135126899
Molecular FormulaC17H15F2N3O6
Molecular Weight395.32 g/mol
Exact Mass395.09
IUPAC NameN-[1-[(2R,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccn([C@@H]2O[C@H](CO)CC2(F)F)c(=O)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15F2N3O6/c18-17(19)6-10(7-23)28-15(17)22-4-3-13(21-16(22)25)20-14(24)9-1-2-11-12(5-9)27-8-26-11/h1-5,10,15,23H,6-8H2,(H,20,21,24,25)/t10-,15+/m0/s1
InChIKeyQKJUGAXVOZLGOP-ZUZCIYMTSA-N
XLogP1.14
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-fluoro-1,3-benzodioxole-5-carboxamide
CID 144710725
N-[1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 123995055
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
4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134312316
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4-dihydro-2H-chromene-7-carboxamide
CID 90436326
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
6-bromo-N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]naphthalene-2-carboxamide
CID 126715340
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 157055098
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 118356552
N-[1-[(4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 90436412
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide
CID 140703548
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide
CID 140703565

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-[(2R,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide (CID 135126899) is N-[1-[(2R,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-[(2R,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-[(2R,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccn([C@@H]2O[C@H](CO)CC2(F)F)c(=O)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-[(2R,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QKJUGAXVOZLGOP-ZUZCIYMTSA-N. The full InChI is InChI=1S/C17H15F2N3O6/c18-17(19)6-10(7-23)28-15(17)22-4-3-13(21-16(22)25)20-14(24)9-1-2-11-12(5-9)27-8-26-11/h1-5,10,15,23H,6-8H2,(H,20,21,24,25)/t10-,15+/m0/s1.
What are the key properties of N-[1-[(2R,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide?
N-[1-[(2R,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 395.32 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 135126899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).