3-[(4S,5S)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile

C23H26N4O3S — CID 89005011

IUPAC3-[(4S,5S)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile
SMILESCN1C(=O)[C@@H](c2ccc(S(=O)(=O)C(C)(C)C)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N
InChIInChI=1S/C23H26N4O3S/c1-22(2,3)31(29,30)18-11-9-16(10-12-18)19-20(28)27(5)21(25)26-23(19,4)17-8-6-7-15(13-17)14-24/h6-13,19H,1-5H3,(H2,25,26)/t19-,23-/m1/s1
InChIKeyMGUQXLLWRRHBIH-AUSIDOKSSA-N
MW438.55 g/mol
LogP2.92
Rot. Bonds3

About 3-[(4S,5S)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile

3-[(4S,5S)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile (PubChem CID 89005011) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-[(4S,5S)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4S,5S)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile
PubChem CID89005011
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name3-[(4S,5S)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile
SMILESCN1C(=O)[C@@H](c2ccc(S(=O)(=O)C(C)(C)C)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N
InChIInChI=1S/C23H26N4O3S/c1-22(2,3)31(29,30)18-11-9-16(10-12-18)19-20(28)27(5)21(25)26-23(19,4)17-8-6-7-15(13-17)14-24/h6-13,19H,1-5H3,(H2,25,26)/t19-,23-/m1/s1
InChIKeyMGUQXLLWRRHBIH-AUSIDOKSSA-N
XLogP2.92
TPSA116.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-[(4S,5R)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 70130177
4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile
CID 70135047
3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-piperidin-1-ylphenyl)-5H-pyrimidin-4-yl]benzonitrile
CID 89005142
N-[4-[2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-N-methylmethanesulfinamide
CID 145461668
3-[(5R)-2-amino-5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile
CID 145461152
(5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one
CID 89247727
3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile
CID 70136068
3-[5-[(4S,5R)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 70130487
5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile
CID 70304746
(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one
CID 59387380
3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
CID 143244384
3-[(4S,5R)-2-amino-5-(4-ethoxyphenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile
CID 70138311

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[(4S,5S)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile (CID 89005011) is 3-[(4S,5S)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[(4S,5S)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[(4S,5S)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile is CN1C(=O)[C@@H](c2ccc(S(=O)(=O)C(C)(C)C)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.
What is the InChIKey of 3-[(4S,5S)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile?
The InChIKey is MGUQXLLWRRHBIH-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-22(2,3)31(29,30)18-11-9-16(10-12-18)19-20(28)27(5)21(25)26-23(19,4)17-8-6-7-15(13-17)14-24/h6-13,19H,1-5H3,(H2,25,26)/t19-,23-/m1/s1.
What are the key properties of 3-[(4S,5S)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile?
3-[(4S,5S)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile has a molecular weight of 438.55 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5S)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 89005011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).