2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile

C19H22FN5O2 — CID 11440163

IUPAC2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
SMILESCn1c(=O)cc(N2CCC[C@@](C)(N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIInChI=1S/C19H22FN5O2/c1-19(22)6-3-7-24(12-19)16-9-17(26)23(2)18(27)25(16)11-14-8-15(20)5-4-13(14)10-21/h4-5,8-9H,3,6-7,11-12,22H2,1-2H3/t19-/m1/s1
InChIKeyODPLRMYULKQCHO-LJQANCHMSA-N
MW371.42 g/mol
LogP0.92
Rot. Bonds3

About 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile

2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 11440163) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
PubChem CID11440163
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
SMILESCn1c(=O)cc(N2CCC[C@@](C)(N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIInChI=1S/C19H22FN5O2/c1-19(22)6-3-7-24(12-19)16-9-17(26)23(2)18(27)25(16)11-14-8-15(20)5-4-13(14)10-21/h4-5,8-9H,3,6-7,11-12,22H2,1-2H3/t19-/m1/s1
InChIKeyODPLRMYULKQCHO-LJQANCHMSA-N
XLogP0.92
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile (CID 11440163) is 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile is Cn1c(=O)cc(N2CCC[C@@](C)(N)C2)n(Cc2cc(F)ccc2C#N)c1=O.
What is the InChIKey of 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is ODPLRMYULKQCHO-LJQANCHMSA-N. The full InChI is InChI=1S/C19H22FN5O2/c1-19(22)6-3-7-24(12-19)16-9-17(26)23(2)18(27)25(16)11-14-8-15(20)5-4-13(14)10-21/h4-5,8-9H,3,6-7,11-12,22H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 371.42 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 11440163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).