N-[4-(2-chlorophenoxy)phenyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide

C21H18ClN5O2 — CID 38808612

IUPACN-[4-(2-chlorophenoxy)phenyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
SMILESCc1cc(C)n2nc(CC(=O)Nc3ccc(Oc4ccccc4Cl)cc3)nc2n1
InChIInChI=1S/C21H18ClN5O2/c1-13-11-14(2)27-21(23-13)25-19(26-27)12-20(28)24-15-7-9-16(10-8-15)29-18-6-4-3-5-17(18)22/h3-11H,12H2,1-2H3,(H,24,28)
InChIKeyWUNIPUFNBORPES-UHFFFAOYSA-N
MW407.86 g/mol
LogP4.37
Rot. Bonds5

About N-[4-(2-chlorophenoxy)phenyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide

N-[4-(2-chlorophenoxy)phenyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide (PubChem CID 38808612) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is N-[4-(2-chlorophenoxy)phenyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenoxy)phenyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
PubChem CID38808612
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC NameN-[4-(2-chlorophenoxy)phenyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
SMILESCc1cc(C)n2nc(CC(=O)Nc3ccc(Oc4ccccc4Cl)cc3)nc2n1
InChIInChI=1S/C21H18ClN5O2/c1-13-11-14(2)27-21(23-13)25-19(26-27)12-20(28)24-15-7-9-16(10-8-15)29-18-6-4-3-5-17(18)22/h3-11H,12H2,1-2H3,(H,24,28)
InChIKeyWUNIPUFNBORPES-UHFFFAOYSA-N
XLogP4.37
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-ethoxyphenyl)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 87006733
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[2-(3-methylphenoxy)phenyl]acetamide
CID 78884499
N-[(2-chlorophenyl)methyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 3390597
N-[2-(2-chlorophenoxy)phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 37348111
N-(1,3-benzodioxol-5-yl)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 38766637
5,7-dimethyl-N-(2-phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2549973
N-[6-(4-chlorophenoxy)-3-pyridinyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 60582189
1-(2-chlorophenyl)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]urea
CID 6625488
[2-oxo-2-(2-phenoxyanilino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2462455
[2-(3,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 4006355
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(S)-furan-2-yl(phenyl)methyl]acetamide
CID 95119426
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(2-hydroxyethyl)acetamide
CID 110893825

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenoxy)phenyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
The IUPAC name of N-[4-(2-chlorophenoxy)phenyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide (CID 38808612) is N-[4-(2-chlorophenoxy)phenyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide.
What is the SMILES notation for N-[4-(2-chlorophenoxy)phenyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
The canonical SMILES for N-[4-(2-chlorophenoxy)phenyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide is Cc1cc(C)n2nc(CC(=O)Nc3ccc(Oc4ccccc4Cl)cc3)nc2n1.
What is the InChIKey of N-[4-(2-chlorophenoxy)phenyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
The InChIKey is WUNIPUFNBORPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-13-11-14(2)27-21(23-13)25-19(26-27)12-20(28)24-15-7-9-16(10-8-15)29-18-6-4-3-5-17(18)22/h3-11H,12H2,1-2H3,(H,24,28).
What are the key properties of N-[4-(2-chlorophenoxy)phenyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
N-[4-(2-chlorophenoxy)phenyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide has a molecular weight of 407.86 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenoxy)phenyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide is sourced from PubChem (CID 38808612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).