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

C19H16BrClN4O3 — CID 137129690

IUPAC(7R)-7-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCOc1cc([C@H]2CC(=O)Nc3ncnn32)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C19H16BrClN4O3/c1-27-16-6-12(15-8-18(26)24-19-22-10-23-25(15)19)13(20)7-17(16)28-9-11-4-2-3-5-14(11)21/h2-7,10,15H,8-9H2,1H3,(H,22,23,24,26)/t15-/m1/s1
InChIKeyLZWNQYYAGCGBKB-OAHLLOKOSA-N
MW463.72 g/mol
LogP4.21
Rot. Bonds5

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

(7R)-7-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 137129690) has the molecular formula C19H16BrClN4O3 and a molecular weight of 463.72 g/mol. Its IUPAC name is (7R)-7-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name(7R)-7-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID137129690
Molecular FormulaC19H16BrClN4O3
Molecular Weight463.72 g/mol
Exact Mass462.01
IUPAC Name(7R)-7-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCOc1cc([C@H]2CC(=O)Nc3ncnn32)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C19H16BrClN4O3/c1-27-16-6-12(15-8-18(26)24-19-22-10-23-25(15)19)13(20)7-17(16)28-9-11-4-2-3-5-14(11)21/h2-7,10,15H,8-9H2,1H3,(H,22,23,24,26)/t15-/m1/s1
InChIKeyLZWNQYYAGCGBKB-OAHLLOKOSA-N
XLogP4.21
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.72
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7R)-7-[2-bromo-4-[(2-chlorophenyl)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

7-(2-bromo-4-butoxy-5-methoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 4233862
(7S)-7-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137042770
(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
(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-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137042753
(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-(2-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137119585
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-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129590
(7R)-7-[2-[(4-bromophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137059334
(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
(7S)-7-(4,8-dimethoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137093714

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of (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) is (7R)-7-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for (7R)-7-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for (7R)-7-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is COc1cc([C@H]2CC(=O)Nc3ncnn32)c(Br)cc1OCc1ccccc1Cl.
What is the InChIKey of (7R)-7-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is LZWNQYYAGCGBKB-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H16BrClN4O3/c1-27-16-6-12(15-8-18(26)24-19-22-10-23-25(15)19)13(20)7-17(16)28-9-11-4-2-3-5-14(11)21/h2-7,10,15H,8-9H2,1H3,(H,22,23,24,26)/t15-/m1/s1.
What are the key properties of (7R)-7-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
(7R)-7-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 463.72 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137129690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).