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

C22H24FN5O — CID 66727840

IUPAC4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2-methylbenzonitrile
SMILESCc1cc(Nc2ccc(F)c([C@@]3(C)N=C(N)N(C)C(=O)C3(C)C)c2)ccc1C#N
InChIInChI=1S/C22H24FN5O/c1-13-10-15(7-6-14(13)12-24)26-16-8-9-18(23)17(11-16)22(4)21(2,3)19(29)28(5)20(25)27-22/h6-11,26H,1-5H3,(H2,25,27)/t22-/m1/s1
InChIKeyBCZJAZBQMVBRDX-JOCHJYFZSA-N
MW393.47 g/mol
LogP3.78
Rot. Bonds3

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

4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2-methylbenzonitrile (PubChem CID 66727840) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2-methylbenzonitrile
PubChem CID66727840
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2-methylbenzonitrile
SMILESCc1cc(Nc2ccc(F)c([C@@]3(C)N=C(N)N(C)C(=O)C3(C)C)c2)ccc1C#N
InChIInChI=1S/C22H24FN5O/c1-13-10-15(7-6-14(13)12-24)26-16-8-9-18(23)17(11-16)22(4)21(2,3)19(29)28(5)20(25)27-22/h6-11,26H,1-5H3,(H2,25,27)/t22-/m1/s1
InChIKeyBCZJAZBQMVBRDX-JOCHJYFZSA-N
XLogP3.78
TPSA94.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.78
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-methylbenzonitrile?
The IUPAC name of 4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2-methylbenzonitrile (CID 66727840) is 4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2-methylbenzonitrile.
What is the SMILES notation for 4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2-methylbenzonitrile?
The canonical SMILES for 4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2-methylbenzonitrile is Cc1cc(Nc2ccc(F)c([C@@]3(C)N=C(N)N(C)C(=O)C3(C)C)c2)ccc1C#N.
What is the InChIKey of 4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2-methylbenzonitrile?
The InChIKey is BCZJAZBQMVBRDX-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-13-10-15(7-6-14(13)12-24)26-16-8-9-18(23)17(11-16)22(4)21(2,3)19(29)28(5)20(25)27-22/h6-11,26H,1-5H3,(H2,25,27)/t22-/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-methylbenzonitrile?
4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2-methylbenzonitrile has a molecular weight of 393.47 g/mol, XLogP of 3.78, 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-methylbenzonitrile is sourced from PubChem (CID 66727840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).