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

C22H21F4N5O — CID 57497101

IUPAC4-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]-3-(trifluoromethyl)benzonitrile
SMILESCN1C(=O)C(C)(C)C(C)(c2cc(Nc3ccc(C#N)cc3C(F)(F)F)ccc2F)N=C1N
InChIInChI=1S/C22H21F4N5O/c1-20(2)18(32)31(4)19(28)30-21(20,3)14-10-13(6-7-16(14)23)29-17-8-5-12(11-27)9-15(17)22(24,25)26/h5-10,29H,1-4H3,(H2,28,30)
InChIKeyZLVJZYYAWCAHNK-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.49
Rot. Bonds3

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

4-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]-3-(trifluoromethyl)benzonitrile (PubChem CID 57497101) has the molecular formula C22H21F4N5O and a molecular weight of 447.44 g/mol. Its IUPAC name is 4-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]-3-(trifluoromethyl)benzonitrile
PubChem CID57497101
Molecular FormulaC22H21F4N5O
Molecular Weight447.44 g/mol
Exact Mass447.17
IUPAC Name4-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]-3-(trifluoromethyl)benzonitrile
SMILESCN1C(=O)C(C)(C)C(C)(c2cc(Nc3ccc(C#N)cc3C(F)(F)F)ccc2F)N=C1N
InChIInChI=1S/C22H21F4N5O/c1-20(2)18(32)31(4)19(28)30-21(20,3)14-10-13(6-7-16(14)23)29-17-8-5-12(11-27)9-15(17)22(24,25)26/h5-10,29H,1-4H3,(H2,28,30)
InChIKeyZLVJZYYAWCAHNK-UHFFFAOYSA-N
XLogP4.49
TPSA94.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-((S)-2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-4-fluoro-phenylamino]-cyclopentanecarbonitrile
CID 56649992
3-[3-((S)-2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-4-fluoro-phenylamino]-benzonitrile
CID 57516125
4-[3-((S)-2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-4-fluoro-phenylamino]-3-chloro-benzonitrile
CID 57516126
5-[3-((S)-2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-4-fluoro-phenylamino]-2-methyl-benzonitrile
CID 57516127
(S)-3-(3-(2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydropyrimidin-4-yl)-4-fluorophenylamino)-4-fluorobenzonitrile
CID 66727454
(S)-4-(3-(2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydropyrimidin-4-yl)-4-fluorophenylamino)benzonitrile
CID 66727497
N-[3-((S)-2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-4-fluoro-phenyl]-isobutyramide
CID 66727564
(S)-4-(3-(2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydropyrimidin-4-yl)-4-fluorophenylamino)-2,5-difluorobenzonitrile
CID 66727633
2-Amino-6-[2-fluoro-5-(4-methylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 66727561
1-Trifluoromethyl-cyclopropanecarboxylic acid [3-((S)-2-amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-4-fluoro-phenyl]-amide
CID 56654779
(6S)-2-amino-6-[5-[(2,2-difluorocyclopropyl)methylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 56655126
2-[3-[(4R)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]cyclopentane-1-carbonitrile
CID 57496988

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]-3-(trifluoromethyl)benzonitrile (CID 57497101) is 4-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]-3-(trifluoromethyl)benzonitrile is CN1C(=O)C(C)(C)C(C)(c2cc(Nc3ccc(C#N)cc3C(F)(F)F)ccc2F)N=C1N.
What is the InChIKey of 4-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is ZLVJZYYAWCAHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O/c1-20(2)18(32)31(4)19(28)30-21(20,3)14-10-13(6-7-16(14)23)29-17-8-5-12(11-27)9-15(17)22(24,25)26/h5-10,29H,1-4H3,(H2,28,30).
What are the key properties of 4-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]-3-(trifluoromethyl)benzonitrile?
4-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 447.44 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 57497101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).