2-[[2-(3-amino-3-methylpiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile

C18H19F2N5O — CID 23069613

IUPAC2-[[2-(3-amino-3-methylpiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
SMILESCC1(N)CCCN(c2ncc(F)c(=O)n2Cc2cc(F)ccc2C#N)C1
InChIInChI=1S/C18H19F2N5O/c1-18(22)5-2-6-24(11-18)17-23-9-15(20)16(26)25(17)10-13-7-14(19)4-3-12(13)8-21/h3-4,7,9H,2,5-6,10-11,22H2,1H3
InChIKeyTVTXDQGCMKRIPI-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.76
Rot. Bonds3

About 2-[[2-(3-amino-3-methylpiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile

2-[[2-(3-amino-3-methylpiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 23069613) has the molecular formula C18H19F2N5O and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[[2-(3-amino-3-methylpiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[2-(3-amino-3-methylpiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
PubChem CID23069613
Molecular FormulaC18H19F2N5O
Molecular Weight359.38 g/mol
Exact Mass359.16
IUPAC Name2-[[2-(3-amino-3-methylpiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
SMILESCC1(N)CCCN(c2ncc(F)c(=O)n2Cc2cc(F)ccc2C#N)C1
InChIInChI=1S/C18H19F2N5O/c1-18(22)5-2-6-24(11-18)17-23-9-15(20)16(26)25(17)10-13-7-14(19)4-3-12(13)8-21/h3-4,7,9H,2,5-6,10-11,22H2,1H3
InChIKeyTVTXDQGCMKRIPI-UHFFFAOYSA-N
XLogP1.76
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(3-amino-3-methylpiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-[(2-cyano-5-fluorophenyl)methyl]-6-oxopyrimidine-5-carbonitrile
CID 129127412
2-[[2-[(3R)-3-amino-3-methylpiperidin-1-yl]-6-oxo-5-propan-2-yloxypyrimidin-1-yl]methyl]-4-fluorobenzonitrile
CID 129127756
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile
CID 11256457
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
4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 115873563
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
1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994118
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-[[2-(3-amino-3-methylpiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[2-(3-amino-3-methylpiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile (CID 23069613) is 2-[[2-(3-amino-3-methylpiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[2-(3-amino-3-methylpiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[2-(3-amino-3-methylpiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile is CC1(N)CCCN(c2ncc(F)c(=O)n2Cc2cc(F)ccc2C#N)C1.
What is the InChIKey of 2-[[2-(3-amino-3-methylpiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is TVTXDQGCMKRIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O/c1-18(22)5-2-6-24(11-18)17-23-9-15(20)16(26)25(17)10-13-7-14(19)4-3-12(13)8-21/h3-4,7,9H,2,5-6,10-11,22H2,1H3.
What are the key properties of 2-[[2-(3-amino-3-methylpiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
2-[[2-(3-amino-3-methylpiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 359.38 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-amino-3-methylpiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 23069613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).