2-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]aniline

C20H16FN5O — CID 69436824

IUPAC2-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]aniline
SMILESCn1cc(-c2cc(Oc3ccc(F)c(-c4ccccc4N)c3)ncn2)cn1
InChIInChI=1S/C20H16FN5O/c1-26-11-13(10-25-26)19-9-20(24-12-23-19)27-14-6-7-17(21)16(8-14)15-4-2-3-5-18(15)22/h2-12H,22H2,1H3
InChIKeyCPPLZIDGEUDIIZ-UHFFFAOYSA-N
MW361.38 g/mol
LogP4.06
Rot. Bonds4

About 2-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]aniline

2-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]aniline (PubChem CID 69436824) has the molecular formula C20H16FN5O and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]aniline.

Molecular Properties

Compound Name2-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]aniline
PubChem CID69436824
Molecular FormulaC20H16FN5O
Molecular Weight361.38 g/mol
Exact Mass361.13
IUPAC Name2-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]aniline
SMILESCn1cc(-c2cc(Oc3ccc(F)c(-c4ccccc4N)c3)ncn2)cn1
InChIInChI=1S/C20H16FN5O/c1-26-11-13(10-25-26)19-9-20(24-12-23-19)27-14-6-7-17(21)16(8-14)15-4-2-3-5-18(15)22/h2-12H,22H2,1H3
InChIKeyCPPLZIDGEUDIIZ-UHFFFAOYSA-N
XLogP4.06
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]aniline?
The IUPAC name of 2-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]aniline (CID 69436824) is 2-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]aniline.
What is the SMILES notation for 2-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]aniline?
The canonical SMILES for 2-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]aniline is Cn1cc(-c2cc(Oc3ccc(F)c(-c4ccccc4N)c3)ncn2)cn1.
What is the InChIKey of 2-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]aniline?
The InChIKey is CPPLZIDGEUDIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O/c1-26-11-13(10-25-26)19-9-20(24-12-23-19)27-14-6-7-17(21)16(8-14)15-4-2-3-5-18(15)22/h2-12H,22H2,1H3.
What are the key properties of 2-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]aniline?
2-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]aniline has a molecular weight of 361.38 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]aniline is sourced from PubChem (CID 69436824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).