2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile

C18H20BrN5O — CID 11418204

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESCc1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1Br
InChIInChI=1S/C18H20BrN5O/c1-12-16(19)17(25)24(10-14-6-3-2-5-13(14)9-20)18(22-12)23-8-4-7-15(21)11-23/h2-3,5-6,15H,4,7-8,10-11,21H2,1H3/t15-/m1/s1
InChIKeyAMZMBZIGYXTGGJ-OAHLLOKOSA-N
MW402.30 g/mol
LogP2.16
Rot. Bonds3

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile (PubChem CID 11418204) has the molecular formula C18H20BrN5O and a molecular weight of 402.30 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
PubChem CID11418204
Molecular FormulaC18H20BrN5O
Molecular Weight402.30 g/mol
Exact Mass401.09
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESCc1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1Br
InChIInChI=1S/C18H20BrN5O/c1-12-16(19)17(25)24(10-14-6-3-2-5-13(14)9-20)18(22-12)23-8-4-7-15(21)11-23/h2-3,5-6,15H,4,7-8,10-11,21H2,1H3/t15-/m1/s1
InChIKeyAMZMBZIGYXTGGJ-OAHLLOKOSA-N
XLogP2.16
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile (CID 11418204) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile is Cc1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1Br.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is AMZMBZIGYXTGGJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20BrN5O/c1-12-16(19)17(25)24(10-14-6-3-2-5-13(14)9-20)18(22-12)23-8-4-7-15(21)11-23/h2-3,5-6,15H,4,7-8,10-11,21H2,1H3/t15-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 402.30 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11418204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).