2-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]benzonitrile

C21H22FN5O — CID 57497008

IUPAC2-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]benzonitrile
SMILESCN1C(=O)C(C)(C)C(C)(c2cc(Nc3ccccc3C#N)ccc2F)N=C1N
InChIInChI=1S/C21H22FN5O/c1-20(2)18(28)27(4)19(24)26-21(20,3)15-11-14(9-10-16(15)22)25-17-8-6-5-7-13(17)12-23/h5-11,25H,1-4H3,(H2,24,26)
InChIKeyVPAKAHBDWRKVIR-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.47
Rot. Bonds3

About 2-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]benzonitrile

2-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]benzonitrile (PubChem CID 57497008) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]benzonitrile
PubChem CID57497008
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name2-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]benzonitrile
SMILESCN1C(=O)C(C)(C)C(C)(c2cc(Nc3ccccc3C#N)ccc2F)N=C1N
InChIInChI=1S/C21H22FN5O/c1-20(2)18(28)27(4)19(24)26-21(20,3)15-11-14(9-10-16(15)22)25-17-8-6-5-7-13(17)12-23/h5-11,25H,1-4H3,(H2,24,26)
InChIKeyVPAKAHBDWRKVIR-UHFFFAOYSA-N
XLogP3.47
TPSA94.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]benzonitrile?
The IUPAC name of 2-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]benzonitrile (CID 57497008) is 2-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]benzonitrile.
What is the SMILES notation for 2-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]benzonitrile?
The canonical SMILES for 2-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]benzonitrile is CN1C(=O)C(C)(C)C(C)(c2cc(Nc3ccccc3C#N)ccc2F)N=C1N.
What is the InChIKey of 2-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]benzonitrile?
The InChIKey is VPAKAHBDWRKVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-20(2)18(28)27(4)19(24)26-21(20,3)15-11-14(9-10-16(15)22)25-17-8-6-5-7-13(17)12-23/h5-11,25H,1-4H3,(H2,24,26).
What are the key properties of 2-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]benzonitrile?
2-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]benzonitrile has a molecular weight of 379.44 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]benzonitrile is sourced from PubChem (CID 57497008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).