N-[[4-(difluoromethoxy)phenyl]methyl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C21H19F2N5O3 — CID 46098546

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(-c2cnc3ncnn3c2NCc2ccc(OC(F)F)cc2)cc1OC
InChIInChI=1S/C21H19F2N5O3/c1-29-17-8-5-14(9-18(17)30-2)16-11-25-21-26-12-27-28(21)19(16)24-10-13-3-6-15(7-4-13)31-20(22)23/h3-9,11-12,20,24H,10H2,1-2H3
InChIKeyAXMQOSBQXOAKMA-UHFFFAOYSA-N
MW427.41 g/mol
LogP4.02
Rot. Bonds8

About N-[[4-(difluoromethoxy)phenyl]methyl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[[4-(difluoromethoxy)phenyl]methyl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 46098546) has the molecular formula C21H19F2N5O3 and a molecular weight of 427.41 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID46098546
Molecular FormulaC21H19F2N5O3
Molecular Weight427.41 g/mol
Exact Mass427.15
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(-c2cnc3ncnn3c2NCc2ccc(OC(F)F)cc2)cc1OC
InChIInChI=1S/C21H19F2N5O3/c1-29-17-8-5-14(9-18(17)30-2)16-11-25-21-26-12-27-28(21)19(16)24-10-13-3-6-15(7-4-13)31-20(22)23/h3-9,11-12,20,24H,10H2,1-2H3
InChIKeyAXMQOSBQXOAKMA-UHFFFAOYSA-N
XLogP4.02
TPSA82.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 46097535
N-[[4-(difluoromethoxy)phenyl]methyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 46097425
6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098556
6-(4-methoxyphenyl)-N-(2-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 46097578
5-chloro-N-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918380
N-benzyl-6-[4-(difluoromethoxy)-3-methoxyphenyl]pyridazin-3-amine
CID 19385488
6-(3,4-dimethoxyphenyl)-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098567
2-(2,5-dimethoxyphenyl)-1-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone
CID 46098521
3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline
CID 43731316
3-(3,4-dimethoxyphenyl)-5-methyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 118255771
2-[4-(difluoromethoxy)phenyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 51200356
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 60558848

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 46098546) is N-[[4-(difluoromethoxy)phenyl]methyl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is COc1ccc(-c2cnc3ncnn3c2NCc2ccc(OC(F)F)cc2)cc1OC.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is AXMQOSBQXOAKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O3/c1-29-17-8-5-14(9-18(17)30-2)16-11-25-21-26-12-27-28(21)19(16)24-10-13-3-6-15(7-4-13)31-20(22)23/h3-9,11-12,20,24H,10H2,1-2H3.
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[[4-(difluoromethoxy)phenyl]methyl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 427.41 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 46098546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).