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

C21H20F3N5O — CID 66727633

IUPAC4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2,5-difluorobenzonitrile
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3cc(F)c(C#N)cc3F)ccc2F)N=C1N
InChIInChI=1S/C21H20F3N5O/c1-20(2)18(30)29(4)19(26)28-21(20,3)13-8-12(5-6-14(13)22)27-17-9-15(23)11(10-25)7-16(17)24/h5-9,27H,1-4H3,(H2,26,28)/t21-/m1/s1
InChIKeyQKDQGCFCVYWBCV-OAQYLSRUSA-N
MW415.42 g/mol
LogP3.75
Rot. Bonds3

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

4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2,5-difluorobenzonitrile (PubChem CID 66727633) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2,5-difluorobenzonitrile
PubChem CID66727633
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2,5-difluorobenzonitrile
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3cc(F)c(C#N)cc3F)ccc2F)N=C1N
InChIInChI=1S/C21H20F3N5O/c1-20(2)18(30)29(4)19(26)28-21(20,3)13-8-12(5-6-14(13)22)27-17-9-15(23)11(10-25)7-16(17)24/h5-9,27H,1-4H3,(H2,26,28)/t21-/m1/s1
InChIKeyQKDQGCFCVYWBCV-OAQYLSRUSA-N
XLogP3.75
TPSA94.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2,5-difluorobenzonitrile?
The IUPAC name of 4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2,5-difluorobenzonitrile (CID 66727633) is 4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2,5-difluorobenzonitrile?
The canonical SMILES for 4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2,5-difluorobenzonitrile is CN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3cc(F)c(C#N)cc3F)ccc2F)N=C1N.
What is the InChIKey of 4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2,5-difluorobenzonitrile?
The InChIKey is QKDQGCFCVYWBCV-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20F3N5O/c1-20(2)18(30)29(4)19(26)28-21(20,3)13-8-12(5-6-14(13)22)27-17-9-15(23)11(10-25)7-16(17)24/h5-9,27H,1-4H3,(H2,26,28)/t21-/m1/s1.
What are the key properties of 4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2,5-difluorobenzonitrile?
4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2,5-difluorobenzonitrile has a molecular weight of 415.42 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2,5-difluorobenzonitrile is sourced from PubChem (CID 66727633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).