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

C16H14F3N5O3 — CID 130309770

IUPAC2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine
SMILESCOCc1ccnc(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
InChIKeyBZQOGTTUTCCEIL-UHFFFAOYSA-N
MW381.31 g/mol
LogP2.52
Rot. Bonds8

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

2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine (PubChem CID 130309770) has the molecular formula C16H14F3N5O3 and a molecular weight of 381.31 g/mol. Its IUPAC name is 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine
PubChem CID130309770
Molecular FormulaC16H14F3N5O3
Molecular Weight381.31 g/mol
Exact Mass381.10
IUPAC Name2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine
SMILESCOCc1ccnc(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
InChIKeyBZQOGTTUTCCEIL-UHFFFAOYSA-N
XLogP2.52
TPSA84.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-pyrazinyl)-6-(trifluoromethyl)pyrimidine
CID 10134174
4-[3-(Ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-2-phenoxypyrimidine
CID 10222044
CID 118051925
CID 118051925
US10071988, Example 374
CID 130302340
US10071988, Example 167
CID 130302351
US10071988, Example 10
CID 130309375
4-[[1-[4-Chloro-3-(difluoromethoxy)phenyl]triazol-4-
CID 130309378
US10071988, Example 22
CID 130309388
US10071988, Example 63
CID 130309420
US10071988, Example 64
CID 130309423

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine?
The IUPAC name of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine (CID 130309770) is 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine.
What is the SMILES notation for 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine?
The canonical SMILES for 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine is COCc1ccnc(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-(methoxymethyl)pyrimidine?
The InChIKey is BZQOGTTUTCCEIL-UHFFFAOYSA-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.
What are the key properties of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine?
2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine has a molecular weight of 381.31 g/mol, XLogP of 2.52, 8 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-(methoxymethyl)pyrimidine is sourced from PubChem (CID 130309770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).