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

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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).