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

C19H15BrClFN4O3 — CID 5000298

IUPAC7-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCOc1cc(C2CC(=O)Nc3ncnn32)cc(Br)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C19H15BrClFN4O3/c1-28-16-6-10(15-7-17(27)25-19-23-9-24-26(15)19)5-12(20)18(16)29-8-11-13(21)3-2-4-14(11)22/h2-6,9,15H,7-8H2,1H3,(H,23,24,25,27)
InChIKeyGWZONKIPMZQUHI-UHFFFAOYSA-N
MW481.71 g/mol
LogP4.35
Rot. Bonds5

About 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

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 (PubChem CID 5000298) has the molecular formula C19H15BrClFN4O3 and a molecular weight of 481.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID5000298
Molecular FormulaC19H15BrClFN4O3
Molecular Weight481.71 g/mol
Exact Mass480.00
IUPAC Name7-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCOc1cc(C2CC(=O)Nc3ncnn32)cc(Br)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C19H15BrClFN4O3/c1-28-16-6-10(15-7-17(27)25-19-23-9-24-26(15)19)5-12(20)18(16)29-8-11-13(21)3-2-4-14(11)22/h2-6,9,15H,7-8H2,1H3,(H,23,24,25,27)
InChIKeyGWZONKIPMZQUHI-UHFFFAOYSA-N
XLogP4.35
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.71
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
(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
(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
(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-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094325
(7S)-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137093646
(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-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129684
(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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2CC(=O)Nc3ncnn32)cc(Br)c1OCc1c(F)cccc1Cl.
What is the InChIKey of 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?
The InChIKey is GWZONKIPMZQUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClFN4O3/c1-28-16-6-10(15-7-17(27)25-19-23-9-24-26(15)19)5-12(20)18(16)29-8-11-13(21)3-2-4-14(11)22/h2-6,9,15H,7-8H2,1H3,(H,23,24,25,27).
What are the key properties of 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?
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 has a molecular weight of 481.71 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5000298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).