N-[[4-(4-fluorophenoxy)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C21H18FN5O2 — CID 26999138

IUPACN-[[4-(4-fluorophenoxy)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)NCc3ccc(Oc4ccc(F)cc4)cc3)nc2n1
InChIInChI=1S/C21H18FN5O2/c1-13-11-14(2)27-21(24-13)25-19(26-27)20(28)23-12-15-3-7-17(8-4-15)29-18-9-5-16(22)6-10-18/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyXNXCRWWVLJIKNM-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.60
Rot. Bonds5

About N-[[4-(4-fluorophenoxy)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[[4-(4-fluorophenoxy)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 26999138) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is N-[[4-(4-fluorophenoxy)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenoxy)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID26999138
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC NameN-[[4-(4-fluorophenoxy)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)NCc3ccc(Oc4ccc(F)cc4)cc3)nc2n1
InChIInChI=1S/C21H18FN5O2/c1-13-11-14(2)27-21(24-13)25-19(26-27)20(28)23-12-15-3-7-17(8-4-15)29-18-9-5-16(22)6-10-18/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyXNXCRWWVLJIKNM-UHFFFAOYSA-N
XLogP3.60
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5,7-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 27052907
5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33269877
3-(4-fluorophenoxy)propyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 31431450
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2302373
N-(2-hydroxyethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 43393604
N-[(1S)-2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 51960663
5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 609815
N-(3,3-difluoro-2-hydroxypropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 103769996
N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 7643235
N-[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 7643237
N-[[5-(furan-2-yl)-3-pyridinyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 121197168
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 26956926

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenoxy)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[[4-(4-fluorophenoxy)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 26999138) is N-[[4-(4-fluorophenoxy)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[[4-(4-fluorophenoxy)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[[4-(4-fluorophenoxy)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C)n2nc(C(=O)NCc3ccc(Oc4ccc(F)cc4)cc3)nc2n1.
What is the InChIKey of N-[[4-(4-fluorophenoxy)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is XNXCRWWVLJIKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-13-11-14(2)27-21(24-13)25-19(26-27)20(28)23-12-15-3-7-17(8-4-15)29-18-9-5-16(22)6-10-18/h3-11H,12H2,1-2H3,(H,23,28).
What are the key properties of N-[[4-(4-fluorophenoxy)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[[4-(4-fluorophenoxy)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 391.41 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenoxy)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 26999138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).