2-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-[(2-cyano-5-fluorophenyl)methyl]-6-oxopyrimidine-5-carbonitrile

C19H19FN6O — CID 129127412

IUPAC2-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-[(2-cyano-5-fluorophenyl)methyl]-6-oxopyrimidine-5-carbonitrile
SMILESC[C@@]1(N)CCCN(c2ncc(C#N)c(=O)n2Cc2cc(F)ccc2C#N)C1
InChIInChI=1S/C19H19FN6O/c1-19(23)5-2-6-25(12-19)18-24-10-15(9-22)17(27)26(18)11-14-7-16(20)4-3-13(14)8-21/h3-4,7,10H,2,5-6,11-12,23H2,1H3/t19-/m1/s1
InChIKeyMRUMJWZXGLQMJU-LJQANCHMSA-N
MW366.40 g/mol
LogP1.49
Rot. Bonds3

About 2-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-[(2-cyano-5-fluorophenyl)methyl]-6-oxopyrimidine-5-carbonitrile

2-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-[(2-cyano-5-fluorophenyl)methyl]-6-oxopyrimidine-5-carbonitrile (PubChem CID 129127412) has the molecular formula C19H19FN6O and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-[(2-cyano-5-fluorophenyl)methyl]-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-[(2-cyano-5-fluorophenyl)methyl]-6-oxopyrimidine-5-carbonitrile
PubChem CID129127412
Molecular FormulaC19H19FN6O
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC Name2-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-[(2-cyano-5-fluorophenyl)methyl]-6-oxopyrimidine-5-carbonitrile
SMILESC[C@@]1(N)CCCN(c2ncc(C#N)c(=O)n2Cc2cc(F)ccc2C#N)C1
InChIInChI=1S/C19H19FN6O/c1-19(23)5-2-6-25(12-19)18-24-10-15(9-22)17(27)26(18)11-14-7-16(20)4-3-13(14)8-21/h3-4,7,10H,2,5-6,11-12,23H2,1H3/t19-/m1/s1
InChIKeyMRUMJWZXGLQMJU-LJQANCHMSA-N
XLogP1.49
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-[(2-cyano-5-fluorophenyl)methyl]-6-oxopyrimidine-5-carbonitrile with MolForge

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Related Compounds

2-[[2-(3-amino-3-methylpiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
CID 23069613
2-[[2-[(3R)-3-amino-3-methylpiperidin-1-yl]-6-oxo-5-propan-2-yloxypyrimidin-1-yl]methyl]-4-fluorobenzonitrile
CID 129127756
4-fluoro-2-[[5-(2-hydroxypropoxy)-6-oxo-2-piperidin-1-ylpyrimidin-1-yl]methyl]benzonitrile
CID 129127429
4-fluoro-2-[(6-oxo-5-phenylmethoxy-2-piperidin-1-ylpyrimidin-1-yl)methyl]benzonitrile
CID 129127722
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile
CID 11256457
4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 115873563
1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994118
4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 103760889
2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile
CID 52948914
2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760887
4-fluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzonitrile
CID 80702243
2-[[2-(3-aminopiperidin-1-yl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 69286867

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-[(2-cyano-5-fluorophenyl)methyl]-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 2-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-[(2-cyano-5-fluorophenyl)methyl]-6-oxopyrimidine-5-carbonitrile (CID 129127412) is 2-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-[(2-cyano-5-fluorophenyl)methyl]-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-[(2-cyano-5-fluorophenyl)methyl]-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-[(2-cyano-5-fluorophenyl)methyl]-6-oxopyrimidine-5-carbonitrile is C[C@@]1(N)CCCN(c2ncc(C#N)c(=O)n2Cc2cc(F)ccc2C#N)C1.
What is the InChIKey of 2-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-[(2-cyano-5-fluorophenyl)methyl]-6-oxopyrimidine-5-carbonitrile?
The InChIKey is MRUMJWZXGLQMJU-LJQANCHMSA-N. The full InChI is InChI=1S/C19H19FN6O/c1-19(23)5-2-6-25(12-19)18-24-10-15(9-22)17(27)26(18)11-14-7-16(20)4-3-13(14)8-21/h3-4,7,10H,2,5-6,11-12,23H2,1H3/t19-/m1/s1.
What are the key properties of 2-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-[(2-cyano-5-fluorophenyl)methyl]-6-oxopyrimidine-5-carbonitrile?
2-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-[(2-cyano-5-fluorophenyl)methyl]-6-oxopyrimidine-5-carbonitrile has a molecular weight of 366.40 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-[(2-cyano-5-fluorophenyl)methyl]-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 129127412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).