5,6-dichloro-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrimidin-4-one

C13H9Cl2FN2O2 — CID 114582943

IUPAC5,6-dichloro-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrimidin-4-one
SMILESO=c1c(Cl)c(Cl)ncn1CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C13H9Cl2FN2O2/c14-11-12(15)17-6-18(13(11)19)5-9-4-7-3-8(16)1-2-10(7)20-9/h1-3,6,9H,4-5H2
InChIKeyUQTVVFDTVLCXAH-UHFFFAOYSA-N
MW315.13 g/mol
LogP2.69
Rot. Bonds2

About 5,6-dichloro-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrimidin-4-one

5,6-dichloro-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrimidin-4-one (PubChem CID 114582943) has the molecular formula C13H9Cl2FN2O2 and a molecular weight of 315.13 g/mol. Its IUPAC name is 5,6-dichloro-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrimidin-4-one
PubChem CID114582943
Molecular FormulaC13H9Cl2FN2O2
Molecular Weight315.13 g/mol
Exact Mass314.00
IUPAC Name5,6-dichloro-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrimidin-4-one
SMILESO=c1c(Cl)c(Cl)ncn1CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C13H9Cl2FN2O2/c14-11-12(15)17-6-18(13(11)19)5-9-4-7-3-8(16)1-2-10(7)20-9/h1-3,6,9H,4-5H2
InChIKeyUQTVVFDTVLCXAH-UHFFFAOYSA-N
XLogP2.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,6-dichloro-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-amino-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridin-2-one
CID 66365093
N-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-2-yl]methyl]propan-2-amine
CID 66360684
4-(chloromethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole
CID 106720840
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole
CID 66360136
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrole-2-carboxylic acid
CID 79114665
5-amino-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridazin-3-one
CID 103218410
1-(2-chloroethyl)-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine
CID 66361479
5-(aminomethyl)-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-oxazolidin-2-one
CID 112594323
N-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]methyl]propan-2-amine
CID 106719608
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,4-triazole-3-carbothioamide
CID 66360322
[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 92670115
3-chloro-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine
CID 66362056

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrimidin-4-one (CID 114582943) is 5,6-dichloro-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrimidin-4-one is O=c1c(Cl)c(Cl)ncn1CC1Cc2cc(F)ccc2O1.
What is the InChIKey of 5,6-dichloro-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrimidin-4-one?
The InChIKey is UQTVVFDTVLCXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2O2/c14-11-12(15)17-6-18(13(11)19)5-9-4-7-3-8(16)1-2-10(7)20-9/h1-3,6,9H,4-5H2.
What are the key properties of 5,6-dichloro-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrimidin-4-one?
5,6-dichloro-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrimidin-4-one has a molecular weight of 315.13 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114582943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).