2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-N-ethylpyrimidin-4-amine

C16H15F3N6O2 — CID 130302438

IUPAC2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-N-ethylpyrimidin-4-amine
SMILESCCNc1ccnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1
InChIInChI=1S/C16H15F3N6O2/c1-2-20-14-5-6-21-16(22-14)26-9-10-8-25(24-23-10)11-3-4-12(17)13(7-11)27-15(18)19/h3-8,15H,2,9H2,1H3,(H,20,21,22)
InChIKeyNHFWVSLDSZYAJJ-UHFFFAOYSA-N
MW380.33 g/mol
LogP2.81
Rot. Bonds8

About 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-N-ethylpyrimidin-4-amine

2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-N-ethylpyrimidin-4-amine (PubChem CID 130302438) has the molecular formula C16H15F3N6O2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-N-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-N-ethylpyrimidin-4-amine
PubChem CID130302438
Molecular FormulaC16H15F3N6O2
Molecular Weight380.33 g/mol
Exact Mass380.12
IUPAC Name2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-N-ethylpyrimidin-4-amine
SMILESCCNc1ccnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1
InChIInChI=1S/C16H15F3N6O2/c1-2-20-14-5-6-21-16(22-14)26-9-10-8-25(24-23-10)11-3-4-12(17)13(7-11)27-15(18)19/h3-8,15H,2,9H2,1H3,(H,20,21,22)
InChIKeyNHFWVSLDSZYAJJ-UHFFFAOYSA-N
XLogP2.81
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-fluoro-4-N-[[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine
CID 122180033
6-(1H-imidazol-1-yl)-N-(3-methoxyphenyl)-3-pyridazinamine
CID 2982509
N-[3-[4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidin-2-yl]oxyphenyl]acetamide
CID 9803699
4-(3-Methoxyanilino)-2-(2-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 9950111
4-(2,5-Dimethoxyanilino)-2-(2-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 9969752
4-(3,5-Dimethoxyanilino)-2-(2-pyrazinyl)-6-trifluoromethylpyrimidine
CID 10110112
4-(2,5-Dimethoxyanilino)-2-(2-pyrazinyl)-6-(trifluoromethyl)pyrimidine
CID 10134174
N-(3-methoxyphenyl)-4-pyridin-2-ylpyrimidin-2-amine
CID 14347072
N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-pyridin-2-ylpyrimidin-2-amine
CID 14722195
4-(3-Methoxyanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 22732443
N-propyl-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine
CID 57391610
8-(3,5-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 91755037

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-N-ethylpyrimidin-4-amine?
The IUPAC name of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-N-ethylpyrimidin-4-amine (CID 130302438) is 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-N-ethylpyrimidin-4-amine.
What is the SMILES notation for 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-N-ethylpyrimidin-4-amine?
The canonical SMILES for 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-N-ethylpyrimidin-4-amine is CCNc1ccnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1.
What is the InChIKey of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-N-ethylpyrimidin-4-amine?
The InChIKey is NHFWVSLDSZYAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O2/c1-2-20-14-5-6-21-16(22-14)26-9-10-8-25(24-23-10)11-3-4-12(17)13(7-11)27-15(18)19/h3-8,15H,2,9H2,1H3,(H,20,21,22).
What are the key properties of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-N-ethylpyrimidin-4-amine?
2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-N-ethylpyrimidin-4-amine has a molecular weight of 380.33 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-N-ethylpyrimidin-4-amine is sourced from PubChem (CID 130302438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).