5-amino-8-bromo-2-[[4-(difluoromethyl)-1,3-oxazol-5-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C16H11BrF2N6O2 — CID 156863654

IUPAC5-amino-8-bromo-2-[[4-(difluoromethyl)-1,3-oxazol-5-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccccc2)c(Br)c2nn(Cc3ocnc3C(F)F)c(=O)n12
InChIInChI=1S/C16H11BrF2N6O2/c17-10-11(8-4-2-1-3-5-8)22-15(20)25-14(10)23-24(16(25)26)6-9-12(13(18)19)21-7-27-9/h1-5,7,13H,6H2,(H2,20,22)
InChIKeyUKWIXDREZAXTGW-UHFFFAOYSA-N
MW437.20 g/mol
LogP2.88
Rot. Bonds4

About 5-amino-8-bromo-2-[[4-(difluoromethyl)-1,3-oxazol-5-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-bromo-2-[[4-(difluoromethyl)-1,3-oxazol-5-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863654) has the molecular formula C16H11BrF2N6O2 and a molecular weight of 437.20 g/mol. Its IUPAC name is 5-amino-8-bromo-2-[[4-(difluoromethyl)-1,3-oxazol-5-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-bromo-2-[[4-(difluoromethyl)-1,3-oxazol-5-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863654
Molecular FormulaC16H11BrF2N6O2
Molecular Weight437.20 g/mol
Exact Mass436.01
IUPAC Name5-amino-8-bromo-2-[[4-(difluoromethyl)-1,3-oxazol-5-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccccc2)c(Br)c2nn(Cc3ocnc3C(F)F)c(=O)n12
InChIInChI=1S/C16H11BrF2N6O2/c17-10-11(8-4-2-1-3-5-8)22-15(20)25-14(10)23-24(16(25)26)6-9-12(13(18)19)21-7-27-9/h1-5,7,13H,6H2,(H2,20,22)
InChIKeyUKWIXDREZAXTGW-UHFFFAOYSA-N
XLogP2.88
TPSA104.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.20
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-8-bromo-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863697
5-amino-8-(7-methyl-1H-indol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 166760514
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863921
tert-butyl 4-[2-(5-amino-8-bromo-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate
CID 156864077
5-amino-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864060
5-amino-2-[(3-methyl-4-oxo-1H-azet-2-yl)methyl]-8-(6-oxo-1H-pyridin-3-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 166768979
5-amino-2-[(3,5-difluoro-2-pyridinyl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863708
5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(5-methyl-6-oxo-1H-pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863703
5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864098
5-amino-2-benzyl-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-3-one
CID 59299664
5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863946
5-amino-8-[2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 170199914

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-bromo-2-[[4-(difluoromethyl)-1,3-oxazol-5-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-bromo-2-[[4-(difluoromethyl)-1,3-oxazol-5-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863654) is 5-amino-8-bromo-2-[[4-(difluoromethyl)-1,3-oxazol-5-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-bromo-2-[[4-(difluoromethyl)-1,3-oxazol-5-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-bromo-2-[[4-(difluoromethyl)-1,3-oxazol-5-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Nc1nc(-c2ccccc2)c(Br)c2nn(Cc3ocnc3C(F)F)c(=O)n12.
What is the InChIKey of 5-amino-8-bromo-2-[[4-(difluoromethyl)-1,3-oxazol-5-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is UKWIXDREZAXTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF2N6O2/c17-10-11(8-4-2-1-3-5-8)22-15(20)25-14(10)23-24(16(25)26)6-9-12(13(18)19)21-7-27-9/h1-5,7,13H,6H2,(H2,20,22).
What are the key properties of 5-amino-8-bromo-2-[[4-(difluoromethyl)-1,3-oxazol-5-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-bromo-2-[[4-(difluoromethyl)-1,3-oxazol-5-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 437.20 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-bromo-2-[[4-(difluoromethyl)-1,3-oxazol-5-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).