(7R)-7-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C18H13BrCl2N4O2 — CID 137042753

IUPAC(7R)-7-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESO=C1C[C@H](c2cc(Br)ccc2OCc2c(Cl)cccc2Cl)n2ncnc2N1
InChIInChI=1S/C18H13BrCl2N4O2/c19-10-4-5-16(27-8-12-13(20)2-1-3-14(12)21)11(6-10)15-7-17(26)24-18-22-9-23-25(15)18/h1-6,9,15H,7-8H2,(H,22,23,24,26)/t15-/m1/s1
InChIKeyTZTGDYNUZJJUHW-OAHLLOKOSA-N
MW468.14 g/mol
LogP4.86
Rot. Bonds4

About (7R)-7-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

(7R)-7-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 137042753) has the molecular formula C18H13BrCl2N4O2 and a molecular weight of 468.14 g/mol. Its IUPAC name is (7R)-7-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name(7R)-7-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID137042753
Molecular FormulaC18H13BrCl2N4O2
Molecular Weight468.14 g/mol
Exact Mass465.96
IUPAC Name(7R)-7-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESO=C1C[C@H](c2cc(Br)ccc2OCc2c(Cl)cccc2Cl)n2ncnc2N1
InChIInChI=1S/C18H13BrCl2N4O2/c19-10-4-5-16(27-8-12-13(20)2-1-3-14(12)21)11(6-10)15-7-17(26)24-18-22-9-23-25(15)18/h1-6,9,15H,7-8H2,(H,22,23,24,26)/t15-/m1/s1
InChIKeyTZTGDYNUZJJUHW-OAHLLOKOSA-N
XLogP4.86
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.14
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7S)-7-(5-bromo-2-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137093816
2-[4-bromo-2-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]-N-(3-chlorophenyl)acetamide
CID 137129523
(7R)-7-[2-[(4-bromophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137059334
(7S)-7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094107
(7R)-7-(2-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137119585
(7R)-7-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129690
7-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 3638107
(7S)-7-(2,4-dichlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137042782
7-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 5000298
2-[4-bromo-2-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 137094086
2-[4-bromo-2-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 137094085
(7R)-7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137093716

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of (7R)-7-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 137042753) is (7R)-7-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for (7R)-7-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for (7R)-7-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is O=C1C[C@H](c2cc(Br)ccc2OCc2c(Cl)cccc2Cl)n2ncnc2N1.
What is the InChIKey of (7R)-7-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is TZTGDYNUZJJUHW-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H13BrCl2N4O2/c19-10-4-5-16(27-8-12-13(20)2-1-3-14(12)21)11(6-10)15-7-17(26)24-18-22-9-23-25(15)18/h1-6,9,15H,7-8H2,(H,22,23,24,26)/t15-/m1/s1.
What are the key properties of (7R)-7-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
(7R)-7-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 468.14 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137042753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).