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

C24H27N5O — CID 89005142

IUPAC3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-piperidin-1-ylphenyl)-5H-pyrimidin-4-yl]benzonitrile
SMILESCN1C(=O)[C@@H](c2ccc(N3CCCCC3)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N
InChIInChI=1S/C24H27N5O/c1-24(19-8-6-7-17(15-19)16-25)21(22(30)28(2)23(26)27-24)18-9-11-20(12-10-18)29-13-4-3-5-14-29/h6-12,15,21H,3-5,13-14H2,1-2H3,(H2,26,27)/t21-,24-/m1/s1
InChIKeyLCBQJQSFYLCECC-ZJSXRUAMSA-N
MW401.51 g/mol
LogP3.33
Rot. Bonds3

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

3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-piperidin-1-ylphenyl)-5H-pyrimidin-4-yl]benzonitrile (PubChem CID 89005142) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-piperidin-1-ylphenyl)-5H-pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-piperidin-1-ylphenyl)-5H-pyrimidin-4-yl]benzonitrile
PubChem CID89005142
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-piperidin-1-ylphenyl)-5H-pyrimidin-4-yl]benzonitrile
SMILESCN1C(=O)[C@@H](c2ccc(N3CCCCC3)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N
InChIInChI=1S/C24H27N5O/c1-24(19-8-6-7-17(15-19)16-25)21(22(30)28(2)23(26)27-24)18-9-11-20(12-10-18)29-13-4-3-5-14-29/h6-12,15,21H,3-5,13-14H2,1-2H3,(H2,26,27)/t21-,24-/m1/s1
InChIKeyLCBQJQSFYLCECC-ZJSXRUAMSA-N
XLogP3.33
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile
CID 89005011
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
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
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
3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile
CID 70136068
(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 89015533
(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 70143132
(5R,6S)-2-amino-6-(3-aminophenyl)-3,6-dimethyl-5-[4-(2-oxo-1-pyridinyl)phenyl]-5H-pyrimidin-4-one
CID 89247746
3-[5-[2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 70131501

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-piperidin-1-ylphenyl)-5H-pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-piperidin-1-ylphenyl)-5H-pyrimidin-4-yl]benzonitrile (CID 89005142) is 3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-piperidin-1-ylphenyl)-5H-pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-piperidin-1-ylphenyl)-5H-pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-piperidin-1-ylphenyl)-5H-pyrimidin-4-yl]benzonitrile is CN1C(=O)[C@@H](c2ccc(N3CCCCC3)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.
What is the InChIKey of 3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-piperidin-1-ylphenyl)-5H-pyrimidin-4-yl]benzonitrile?
The InChIKey is LCBQJQSFYLCECC-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H27N5O/c1-24(19-8-6-7-17(15-19)16-25)21(22(30)28(2)23(26)27-24)18-9-11-20(12-10-18)29-13-4-3-5-14-29/h6-12,15,21H,3-5,13-14H2,1-2H3,(H2,26,27)/t21-,24-/m1/s1.
What are the key properties of 3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-piperidin-1-ylphenyl)-5H-pyrimidin-4-yl]benzonitrile?
3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-piperidin-1-ylphenyl)-5H-pyrimidin-4-yl]benzonitrile has a molecular weight of 401.51 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-piperidin-1-ylphenyl)-5H-pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 89005142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).