2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-methylidene-2-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile

C19H22FN5O — CID 123997296

IUPAC2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-methylidene-2-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
SMILESC=C1C=C(N2CCCC(N)C2)N(Cc2cc(F)ccc2C#N)C(=O)N1C
InChIInChI=1S/C19H22FN5O/c1-13-8-18(24-7-3-4-17(22)12-24)25(19(26)23(13)2)11-15-9-16(20)6-5-14(15)10-21/h5-6,8-9,17H,1,3-4,7,11-12,22H2,2H3
InChIKeyUDZLEVQXEXJOIO-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.34
Rot. Bonds3

About 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-methylidene-2-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile

2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-methylidene-2-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 123997296) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-methylidene-2-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-methylidene-2-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
PubChem CID123997296
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC Name2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-methylidene-2-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
SMILESC=C1C=C(N2CCCC(N)C2)N(Cc2cc(F)ccc2C#N)C(=O)N1C
InChIInChI=1S/C19H22FN5O/c1-13-8-18(24-7-3-4-17(22)12-24)25(19(26)23(13)2)11-15-9-16(20)6-5-14(15)10-21/h5-6,8-9,17H,1,3-4,7,11-12,22H2,2H3
InChIKeyUDZLEVQXEXJOIO-UHFFFAOYSA-N
XLogP2.34
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-methylidene-2-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile with MolForge

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Related Compounds

2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid
CID 172990412
2-[[6-(3-aminopiperidin-1-yl)-3-methyl-2-methylidene-4H-pyrimidin-1-yl]methyl]benzonitrile
CID 126639882
3-amino-N-[(3R)-1-[3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]cyclohexane-1-carboxamide
CID 163658596
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-fluorobenzonitrile
CID 11305463
2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane
CID 158966488
[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-3-yl]methanesulfonamide
CID 86770943
6-[[6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonitrile
CID 76974260
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile
CID 163841998
4-fluoro-2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzonitrile
CID 107902822
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile
CID 11256457
2-[[3-(3-aminopiperidin-1-yl)-1-oxo-[1,2,4]triazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile
CID 66856510
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 11487504

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-methylidene-2-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-methylidene-2-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile (CID 123997296) is 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-methylidene-2-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-methylidene-2-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-methylidene-2-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile is C=C1C=C(N2CCCC(N)C2)N(Cc2cc(F)ccc2C#N)C(=O)N1C.
What is the InChIKey of 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-methylidene-2-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is UDZLEVQXEXJOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O/c1-13-8-18(24-7-3-4-17(22)12-24)25(19(26)23(13)2)11-15-9-16(20)6-5-14(15)10-21/h5-6,8-9,17H,1,3-4,7,11-12,22H2,2H3.
What are the key properties of 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-methylidene-2-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-methylidene-2-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 355.42 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-methylidene-2-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 123997296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).