2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(trideuteriomethoxymethyl)pyrimidine

C16H14F3N5O3 — CID 130302330

IUPAC2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(trideuteriomethoxymethyl)pyrimidine
SMILES[2H]C([2H])([2H])OCc1ccnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1
InChIInChI=1S/C16H14F3N5O3/c1-25-8-10-4-5-20-16(21-10)26-9-11-7-24(23-22-11)12-2-3-13(17)14(6-12)27-15(18)19/h2-7,15H,8-9H2,1H3/i1D3
InChIKeyBZQOGTTUTCCEIL-FIBGUPNXSA-N
MW384.33 g/mol
LogP2.52
Rot. Bonds9

About 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(trideuteriomethoxymethyl)pyrimidine

2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(trideuteriomethoxymethyl)pyrimidine (PubChem CID 130302330) has the molecular formula C16H14F3N5O3 and a molecular weight of 384.33 g/mol. Its IUPAC name is 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(trideuteriomethoxymethyl)pyrimidine.

Molecular Properties

Compound Name2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(trideuteriomethoxymethyl)pyrimidine
PubChem CID130302330
Molecular FormulaC16H14F3N5O3
Molecular Weight384.33 g/mol
Exact Mass384.12
IUPAC Name2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(trideuteriomethoxymethyl)pyrimidine
SMILES[2H]C([2H])([2H])OCc1ccnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1
InChIInChI=1S/C16H14F3N5O3/c1-25-8-10-4-5-20-16(21-10)26-9-11-7-24(23-22-11)12-2-3-13(17)14(6-12)27-15(18)19/h2-7,15H,8-9H2,1H3/i1D3
InChIKeyBZQOGTTUTCCEIL-FIBGUPNXSA-N
XLogP2.52
TPSA84.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]-N-methylmethanamine
CID 130309789
2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine
CID 130302296
N-cyclopropyl-2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine
CID 130302228
2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrrol-2-yl)pyrimidine
CID 130302278
2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine
CID 130309723
(NZ)-N-[1-[2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]ethylidene]hydroxylamine
CID 137217515
2-[[1-[3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine
CID 130309643
2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130302350
2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-(difluoromethoxy)pyrimidine
CID 130309396
2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidin-5-ol
CID 130320947
2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine
CID 130309850
2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N,N-dimethylpyrimidin-4-amine
CID 130309851

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(trideuteriomethoxymethyl)pyrimidine?
The IUPAC name of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(trideuteriomethoxymethyl)pyrimidine (CID 130302330) is 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(trideuteriomethoxymethyl)pyrimidine.
What is the SMILES notation for 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(trideuteriomethoxymethyl)pyrimidine?
The canonical SMILES for 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(trideuteriomethoxymethyl)pyrimidine is [2H]C([2H])([2H])OCc1ccnc(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]-4-(trideuteriomethoxymethyl)pyrimidine?
The InChIKey is BZQOGTTUTCCEIL-FIBGUPNXSA-N. The full InChI is InChI=1S/C16H14F3N5O3/c1-25-8-10-4-5-20-16(21-10)26-9-11-7-24(23-22-11)12-2-3-13(17)14(6-12)27-15(18)19/h2-7,15H,8-9H2,1H3/i1D3.
What are the key properties of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(trideuteriomethoxymethyl)pyrimidine?
2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(trideuteriomethoxymethyl)pyrimidine has a molecular weight of 384.33 g/mol, XLogP of 2.52, 9 rotatable bonds, 0 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]-4-(trideuteriomethoxymethyl)pyrimidine is sourced from PubChem (CID 130302330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).