4-[4-(4,6-dimethylpyrimidin-5-yl)-2-fluoro-3-methylphenoxy]pyrrolo[2,1-f][1,2,4]triazine

C19H16FN5O — CID 118488351

IUPAC4-[4-(4,6-dimethylpyrimidin-5-yl)-2-fluoro-3-methylphenoxy]pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1ncnc(C)c1-c1ccc(Oc2ncnn3cccc23)c(F)c1C
InChIInChI=1S/C19H16FN5O/c1-11-14(17-12(2)21-9-22-13(17)3)6-7-16(18(11)20)26-19-15-5-4-8-25(15)24-10-23-19/h4-10H,1-3H3
InChIKeyRPIAXLJYFMRXRD-UHFFFAOYSA-N
MW349.37 g/mol
LogP4.04
Rot. Bonds3

About 4-[4-(4,6-dimethylpyrimidin-5-yl)-2-fluoro-3-methylphenoxy]pyrrolo[2,1-f][1,2,4]triazine

4-[4-(4,6-dimethylpyrimidin-5-yl)-2-fluoro-3-methylphenoxy]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 118488351) has the molecular formula C19H16FN5O and a molecular weight of 349.37 g/mol. Its IUPAC name is 4-[4-(4,6-dimethylpyrimidin-5-yl)-2-fluoro-3-methylphenoxy]pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name4-[4-(4,6-dimethylpyrimidin-5-yl)-2-fluoro-3-methylphenoxy]pyrrolo[2,1-f][1,2,4]triazine
PubChem CID118488351
Molecular FormulaC19H16FN5O
Molecular Weight349.37 g/mol
Exact Mass349.13
IUPAC Name4-[4-(4,6-dimethylpyrimidin-5-yl)-2-fluoro-3-methylphenoxy]pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1ncnc(C)c1-c1ccc(Oc2ncnn3cccc23)c(F)c1C
InChIInChI=1S/C19H16FN5O/c1-11-14(17-12(2)21-9-22-13(17)3)6-7-16(18(11)20)26-19-15-5-4-8-25(15)24-10-23-19/h4-10H,1-3H3
InChIKeyRPIAXLJYFMRXRD-UHFFFAOYSA-N
XLogP4.04
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,6-dimethylpyrimidin-5-yl)-2-fluoro-3-methylphenoxy]pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 4-[4-(4,6-dimethylpyrimidin-5-yl)-2-fluoro-3-methylphenoxy]pyrrolo[2,1-f][1,2,4]triazine (CID 118488351) is 4-[4-(4,6-dimethylpyrimidin-5-yl)-2-fluoro-3-methylphenoxy]pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 4-[4-(4,6-dimethylpyrimidin-5-yl)-2-fluoro-3-methylphenoxy]pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 4-[4-(4,6-dimethylpyrimidin-5-yl)-2-fluoro-3-methylphenoxy]pyrrolo[2,1-f][1,2,4]triazine is Cc1ncnc(C)c1-c1ccc(Oc2ncnn3cccc23)c(F)c1C.
What is the InChIKey of 4-[4-(4,6-dimethylpyrimidin-5-yl)-2-fluoro-3-methylphenoxy]pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is RPIAXLJYFMRXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O/c1-11-14(17-12(2)21-9-22-13(17)3)6-7-16(18(11)20)26-19-15-5-4-8-25(15)24-10-23-19/h4-10H,1-3H3.
What are the key properties of 4-[4-(4,6-dimethylpyrimidin-5-yl)-2-fluoro-3-methylphenoxy]pyrrolo[2,1-f][1,2,4]triazine?
4-[4-(4,6-dimethylpyrimidin-5-yl)-2-fluoro-3-methylphenoxy]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 349.37 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,6-dimethylpyrimidin-5-yl)-2-fluoro-3-methylphenoxy]pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 118488351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).