N-(4-bromo-3-methylphenyl)-2-[4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide

C20H18BrN5O3 — CID 137129698

IUPACN-(4-bromo-3-methylphenyl)-2-[4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
SMILESCc1cc(NC(=O)COc2ccc([C@H]3CC(=O)Nc4ncnn43)cc2)ccc1Br
InChIInChI=1S/C20H18BrN5O3/c1-12-8-14(4-7-16(12)21)24-19(28)10-29-15-5-2-13(3-6-15)17-9-18(27)25-20-22-11-23-26(17)20/h2-8,11,17H,9-10H2,1H3,(H,24,28)(H,22,23,25,27)/t17-/m1/s1
InChIKeyMASSBPQIUHQYGA-QGZVFWFLSA-N
MW456.30 g/mol
LogP3.30
Rot. Bonds5

About N-(4-bromo-3-methylphenyl)-2-[4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide

N-(4-bromo-3-methylphenyl)-2-[4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide (PubChem CID 137129698) has the molecular formula C20H18BrN5O3 and a molecular weight of 456.30 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-[4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
PubChem CID137129698
Molecular FormulaC20H18BrN5O3
Molecular Weight456.30 g/mol
Exact Mass455.06
IUPAC NameN-(4-bromo-3-methylphenyl)-2-[4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
SMILESCc1cc(NC(=O)COc2ccc([C@H]3CC(=O)Nc4ncnn43)cc2)ccc1Br
InChIInChI=1S/C20H18BrN5O3/c1-12-8-14(4-7-16(12)21)24-19(28)10-29-15-5-2-13(3-6-15)17-9-18(27)25-20-22-11-23-26(17)20/h2-8,11,17H,9-10H2,1H3,(H,24,28)(H,22,23,25,27)/t17-/m1/s1
InChIKeyMASSBPQIUHQYGA-QGZVFWFLSA-N
XLogP3.30
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
CID 137045167
2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 137168171
N-(5-chloro-2-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
CID 137168230
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
2-[2-methoxy-4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 137129688
N-(4-bromophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
CID 137129642
N-(4-chlorophenyl)-2-[2-methoxy-4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
CID 137129437
N-(4-bromo-2-methylphenyl)-2-[2-ethoxy-4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]acetamide
CID 3968975
N-(3-chlorophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
CID 137129562
(7S)-7-[4-(2-phenoxyethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094232
N-(2,5-dimethylphenyl)-2-[2-ethoxy-4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
CID 137093610
(7R)-7-[4-[(3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094260

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide (CID 137129698) is N-(4-bromo-3-methylphenyl)-2-[4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide is Cc1cc(NC(=O)COc2ccc([C@H]3CC(=O)Nc4ncnn43)cc2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide?
The InChIKey is MASSBPQIUHQYGA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18BrN5O3/c1-12-8-14(4-7-16(12)21)24-19(28)10-29-15-5-2-13(3-6-15)17-9-18(27)25-20-22-11-23-26(17)20/h2-8,11,17H,9-10H2,1H3,(H,24,28)(H,22,23,25,27)/t17-/m1/s1.
What are the key properties of N-(4-bromo-3-methylphenyl)-2-[4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide?
N-(4-bromo-3-methylphenyl)-2-[4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide has a molecular weight of 456.30 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-[4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide is sourced from PubChem (CID 137129698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).