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

C21H21F2N5O — CID 66727454

IUPAC3-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-4-fluorobenzonitrile
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3cc(C#N)ccc3F)ccc2F)N=C1N
InChIInChI=1S/C21H21F2N5O/c1-20(2)18(29)28(4)19(25)27-21(20,3)14-10-13(6-8-15(14)22)26-17-9-12(11-24)5-7-16(17)23/h5-10,26H,1-4H3,(H2,25,27)/t21-/m1/s1
InChIKeyRPSZAZWPEGFBRO-OAQYLSRUSA-N
MW397.43 g/mol
LogP3.61
Rot. Bonds3

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

3-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-4-fluorobenzonitrile (PubChem CID 66727454) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-4-fluorobenzonitrile
PubChem CID66727454
Molecular FormulaC21H21F2N5O
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC Name3-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-4-fluorobenzonitrile
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3cc(C#N)ccc3F)ccc2F)N=C1N
InChIInChI=1S/C21H21F2N5O/c1-20(2)18(29)28(4)19(25)27-21(20,3)14-10-13(6-8-15(14)22)26-17-9-12(11-24)5-7-16(17)23/h5-10,26H,1-4H3,(H2,25,27)/t21-/m1/s1
InChIKeyRPSZAZWPEGFBRO-OAQYLSRUSA-N
XLogP3.61
TPSA94.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-4-fluorobenzonitrile with MolForge

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Related Compounds

(6S)-2-amino-3-[[3-fluoro-5-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
CID 89818372
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
4-[3-(2-Amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]-3-(trifluoromethyl)benzonitrile
CID 57497101
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)-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
5-Cyano-4-(4-cyanophenyl)-2-imino-n,n,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydro-3-pyridinecarboxamide
CID 21110139
(R)-N-(3-((S)-2-amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydropyrimidin-4-yl)-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 56654775

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-4-fluorobenzonitrile?
The IUPAC name of 3-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-4-fluorobenzonitrile (CID 66727454) is 3-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-4-fluorobenzonitrile?
The canonical SMILES for 3-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-4-fluorobenzonitrile is CN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3cc(C#N)ccc3F)ccc2F)N=C1N.
What is the InChIKey of 3-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-4-fluorobenzonitrile?
The InChIKey is RPSZAZWPEGFBRO-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21F2N5O/c1-20(2)18(29)28(4)19(25)27-21(20,3)14-10-13(6-8-15(14)22)26-17-9-12(11-24)5-7-16(17)23/h5-10,26H,1-4H3,(H2,25,27)/t21-/m1/s1.
What are the key properties of 3-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-4-fluorobenzonitrile?
3-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-4-fluorobenzonitrile has a molecular weight of 397.43 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-4-fluorobenzonitrile is sourced from PubChem (CID 66727454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).