5-[(E)-2-bromoethenyl]-4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C12H13BrF2N2O6 — CID 46876159

IUPAC5-[(E)-2-bromoethenyl]-4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESO=c1nc(OC(F)F)c(/C=C/Br)cn1C1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H13BrF2N2O6/c13-2-1-5-3-17(12(21)16-9(5)23-11(14)15)10-8(20)7(19)6(4-18)22-10/h1-3,6-8,10-11,18-20H,4H2/b2-1+/t6-,7-,8+,10?/m1/s1
InChIKeyRAZGEGFHMYPBCJ-ZKSFBMKUSA-N
MW399.14 g/mol
LogP-0.18
Rot. Bonds5

About 5-[(E)-2-bromoethenyl]-4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

5-[(E)-2-bromoethenyl]-4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 46876159) has the molecular formula C12H13BrF2N2O6 and a molecular weight of 399.14 g/mol. Its IUPAC name is 5-[(E)-2-bromoethenyl]-4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name5-[(E)-2-bromoethenyl]-4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID46876159
Molecular FormulaC12H13BrF2N2O6
Molecular Weight399.14 g/mol
Exact Mass397.99
IUPAC Name5-[(E)-2-bromoethenyl]-4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESO=c1nc(OC(F)F)c(/C=C/Br)cn1C1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H13BrF2N2O6/c13-2-1-5-3-17(12(21)16-9(5)23-11(14)15)10-8(20)7(19)6(4-18)22-10/h1-3,6-8,10-11,18-20H,4H2/b2-1+/t6-,7-,8+,10?/m1/s1
InChIKeyRAZGEGFHMYPBCJ-ZKSFBMKUSA-N
XLogP-0.18
TPSA114.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.14
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[(E)-2-bromoethenyl]-4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-bromoethenyl]-4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 5-[(E)-2-bromoethenyl]-4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 46876159) is 5-[(E)-2-bromoethenyl]-4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 5-[(E)-2-bromoethenyl]-4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 5-[(E)-2-bromoethenyl]-4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is O=c1nc(OC(F)F)c(/C=C/Br)cn1C1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 5-[(E)-2-bromoethenyl]-4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is RAZGEGFHMYPBCJ-ZKSFBMKUSA-N. The full InChI is InChI=1S/C12H13BrF2N2O6/c13-2-1-5-3-17(12(21)16-9(5)23-11(14)15)10-8(20)7(19)6(4-18)22-10/h1-3,6-8,10-11,18-20H,4H2/b2-1+/t6-,7-,8+,10?/m1/s1.
What are the key properties of 5-[(E)-2-bromoethenyl]-4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
5-[(E)-2-bromoethenyl]-4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 399.14 g/mol, XLogP of -0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-bromoethenyl]-4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 46876159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).