[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium

C19H15Cl2FN3O2+ — CID 135751064

IUPAC[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium
SMILESC[C@@H]([NH2+]Cc1nc2c(oc3ccccc32)c(=O)[nH]1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C19H14Cl2FN3O2/c1-9(11-6-14(22)13(21)7-12(11)20)23-8-16-24-17-10-4-2-3-5-15(10)27-18(17)19(26)25-16/h2-7,9,23H,8H2,1H3,(H,24,25,26)/p+1/t9-/m1/s1
InChIKeyQJJOFLWUGMYXRM-SECBINFHSA-O
MW407.25 g/mol
LogP3.94
Rot. Bonds4

About [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium

[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium (PubChem CID 135751064) has the molecular formula C19H15Cl2FN3O2+ and a molecular weight of 407.25 g/mol. Its IUPAC name is [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium
PubChem CID135751064
Molecular FormulaC19H15Cl2FN3O2+
Molecular Weight407.25 g/mol
Exact Mass406.05
IUPAC Name[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium
SMILESC[C@@H]([NH2+]Cc1nc2c(oc3ccccc32)c(=O)[nH]1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C19H14Cl2FN3O2/c1-9(11-6-14(22)13(21)7-12(11)20)23-8-16-24-17-10-4-2-3-5-15(10)27-18(17)19(26)25-16/h2-7,9,23H,8H2,1H3,(H,24,25,26)/p+1/t9-/m1/s1
InChIKeyQJJOFLWUGMYXRM-SECBINFHSA-O
XLogP3.94
TPSA75.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 135734956
[(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium
CID 135751805
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751061
2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135739578
2-[(4-chlorophenyl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734987
2-[[[(1S)-1-phenylethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734957
methyl-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium
CID 135750902
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135905225
[(1S)-1-naphthalen-1-ylethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809567
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135735077
2-[(2,6-dimethylmorpholin-4-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135929486
2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734963

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium?
The IUPAC name of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium (CID 135751064) is [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium.
What is the SMILES notation for [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium?
The canonical SMILES for [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium is C[C@@H]([NH2+]Cc1nc2c(oc3ccccc32)c(=O)[nH]1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium?
The InChIKey is QJJOFLWUGMYXRM-SECBINFHSA-O. The full InChI is InChI=1S/C19H14Cl2FN3O2/c1-9(11-6-14(22)13(21)7-12(11)20)23-8-16-24-17-10-4-2-3-5-15(10)27-18(17)19(26)25-16/h2-7,9,23H,8H2,1H3,(H,24,25,26)/p+1/t9-/m1/s1.
What are the key properties of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium?
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium has a molecular weight of 407.25 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium is sourced from PubChem (CID 135751064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).