(7R)-7-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C18H13Br2FN4O2 — CID 137042803

IUPAC(7R)-7-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESO=C1C[C@H](c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)n2ncnc2N1
InChIInChI=1S/C18H13Br2FN4O2/c19-13-5-11(15-7-16(26)24-18-22-9-23-25(15)18)6-14(20)17(13)27-8-10-2-1-3-12(21)4-10/h1-6,9,15H,7-8H2,(H,22,23,24,26)/t15-/m1/s1
InChIKeyIETCJNLKQAZOBH-OAHLLOKOSA-N
MW496.13 g/mol
LogP4.45
Rot. Bonds4

About (7R)-7-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

(7R)-7-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 137042803) has the molecular formula C18H13Br2FN4O2 and a molecular weight of 496.13 g/mol. Its IUPAC name is (7R)-7-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name(7R)-7-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID137042803
Molecular FormulaC18H13Br2FN4O2
Molecular Weight496.13 g/mol
Exact Mass493.94
IUPAC Name(7R)-7-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESO=C1C[C@H](c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)n2ncnc2N1
InChIInChI=1S/C18H13Br2FN4O2/c19-13-5-11(15-7-16(26)24-18-22-9-23-25(15)18)6-14(20)17(13)27-8-10-2-1-3-12(21)4-10/h1-6,9,15H,7-8H2,(H,22,23,24,26)/t15-/m1/s1
InChIKeyIETCJNLKQAZOBH-OAHLLOKOSA-N
XLogP4.45
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.13
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
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
(7S)-7-(3,5-dibromo-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129596
(7S)-7-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137042744
(7R)-7-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094062
(7R)-7-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137168200
(7R)-7-[4-[(3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094260
(7S)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129416
(7R)-7-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137085136
(7S)-7-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137042770
(7S)-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137085182
(7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094305

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of (7R)-7-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 137042803) is (7R)-7-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for (7R)-7-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for (7R)-7-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is O=C1C[C@H](c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)n2ncnc2N1.
What is the InChIKey of (7R)-7-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is IETCJNLKQAZOBH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H13Br2FN4O2/c19-13-5-11(15-7-16(26)24-18-22-9-23-25(15)18)6-14(20)17(13)27-8-10-2-1-3-12(21)4-10/h1-6,9,15H,7-8H2,(H,22,23,24,26)/t15-/m1/s1.
What are the key properties of (7R)-7-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
(7R)-7-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 496.13 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137042803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).