4-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C21H19F4N5O4 — CID 90310654

IUPAC4-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Oc2c(C3CCC3)ccc(-c3ccnc(N)n3)c2F)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18FN5O2.C2HF3O2/c1-26-15-9-16(24-10-23-15)27-18-12(11-3-2-4-11)5-6-13(17(18)20)14-7-8-22-19(21)25-14;3-2(4,5)1(6)7/h5-11H,2-4H2,1H3,(H2,21,22,25);(H,6,7)
InChIKeyTYDUBXGLYGNSSH-UHFFFAOYSA-N
MW481.41 g/mol
LogP4.36
Rot. Bonds5

About 4-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 90310654) has the molecular formula C21H19F4N5O4 and a molecular weight of 481.41 g/mol. Its IUPAC name is 4-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID90310654
Molecular FormulaC21H19F4N5O4
Molecular Weight481.41 g/mol
Exact Mass481.14
IUPAC Name4-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Oc2c(C3CCC3)ccc(-c3ccnc(N)n3)c2F)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18FN5O2.C2HF3O2/c1-26-15-9-16(24-10-23-15)27-18-12(11-3-2-4-11)5-6-13(17(18)20)14-7-8-22-19(21)25-14;3-2(4,5)1(6)7/h5-11H,2-4H2,1H3,(H2,21,22,25);(H,6,7)
InChIKeyTYDUBXGLYGNSSH-UHFFFAOYSA-N
XLogP4.36
TPSA133.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 90310654) is 4-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is COc1cc(Oc2c(C3CCC3)ccc(-c3ccnc(N)n3)c2F)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is TYDUBXGLYGNSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2.C2HF3O2/c1-26-15-9-16(24-10-23-15)27-18-12(11-3-2-4-11)5-6-13(17(18)20)14-7-8-22-19(21)25-14;3-2(4,5)1(6)7/h5-11H,2-4H2,1H3,(H2,21,22,25);(H,6,7).
What are the key properties of 4-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 481.41 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90310654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).