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

C22H21F3N4O — CID 58082801

IUPAC4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2,5-difluorobenzonitrile
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(Cc3cc(F)c(C#N)cc3F)ccc2F)N=C1N
InChIInChI=1S/C22H21F3N4O/c1-21(2)19(30)29(4)20(27)28-22(21,3)15-8-12(5-6-16(15)23)7-13-9-18(25)14(11-26)10-17(13)24/h5-6,8-10H,7H2,1-4H3,(H2,27,28)/t22-/m1/s1
InChIKeyYJDDNGZHJMVONY-JOCHJYFZSA-N
MW414.43 g/mol
LogP3.59
Rot. Bonds3

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

4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2,5-difluorobenzonitrile (PubChem CID 58082801) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2,5-difluorobenzonitrile
PubChem CID58082801
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2,5-difluorobenzonitrile
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(Cc3cc(F)c(C#N)cc3F)ccc2F)N=C1N
InChIInChI=1S/C22H21F3N4O/c1-21(2)19(30)29(4)20(27)28-22(21,3)15-8-12(5-6-16(15)23)7-13-9-18(25)14(11-26)10-17(13)24/h5-6,8-10H,7H2,1-4H3,(H2,27,28)/t22-/m1/s1
InChIKeyYJDDNGZHJMVONY-JOCHJYFZSA-N
XLogP3.59
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-fluorophenyl]methyl]-2,5-difluorobenzonitrile?
The IUPAC name of 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2,5-difluorobenzonitrile (CID 58082801) is 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2,5-difluorobenzonitrile?
The canonical SMILES for 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2,5-difluorobenzonitrile is CN1C(=O)C(C)(C)[C@@](C)(c2cc(Cc3cc(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-fluorophenyl]methyl]-2,5-difluorobenzonitrile?
The InChIKey is YJDDNGZHJMVONY-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-21(2)19(30)29(4)20(27)28-22(21,3)15-8-12(5-6-16(15)23)7-13-9-18(25)14(11-26)10-17(13)24/h5-6,8-10H,7H2,1-4H3,(H2,27,28)/t22-/m1/s1.
What are the key properties of 4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2,5-difluorobenzonitrile?
4-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2,5-difluorobenzonitrile has a molecular weight of 414.43 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-fluorophenyl]methyl]-2,5-difluorobenzonitrile is sourced from PubChem (CID 58082801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).