6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylpyrimidine-2,4-dione;2-(bromomethyl)benzonitrile;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;6-chloro-1H-pyrimidine-2,4-dione;2-methyloxolane;(3R)-piperidin-3-amine;dihydrochloride

C65H72BrCl5N16O9 — CID 160720134

About 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylpyrimidine-2,4-dione;2-(bromomethyl)benzonitrile;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;6-chloro-1H-pyrimidine-2,4-dione;2-methyloxolane;(3R)-piperidin-3-amine;dihydrochloride

6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylpyrimidine-2,4-dione;2-(bromomethyl)benzonitrile;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;6-chloro-1H-pyrimidine-2,4-dione;2-methyloxolane;(3R)-piperidin-3-amine;dihydrochloride (PubChem CID 160720134) has the molecular formula C65H72BrCl5N16O9 and a molecular weight of 1478.56 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylpyrimidine-2,4-dione;2-(bromomethyl)benzonitrile;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;6-chloro-1H-pyrimidine-2,4-dione;2-methyloxolane;(3R)-piperidin-3-amine;dihydrochloride.

Molecular Properties

• Compound Name: 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylpyrimidine-2,4-dione;2-(bromomethyl)benzonitrile;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;6-chloro-1H-pyrimidine-2,4-dione;2-methyloxolane;(3R)-piperidin-3-amine;dihydrochloride
• PubChem CID: 160720134
• Molecular Formula: C65H72BrCl5N16O9
• Molecular Weight: 1478.56 g/mol
• Exact Mass: 1474.33
• IUPAC Name: 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylpyrimidine-2,4-dione;2-(bromomethyl)benzonitrile;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;6-chloro-1H-pyrimidine-2,4-dione;2-methyloxolane;(3R)-piperidin-3-amine;dihydrochloride
• SMILES: CC1CCCO1.Cl.Cl.Cn1c(=O)cc(Cl)n(Cc2ccccc2C#N)c1=O.N#Cc1ccccc1CBr.N#Cc1ccccc1Cn1c(Cl)cc(=O)[nH]c1=O.N[C@@H]1CCCNC1.O=c1cc(Cl)[nH]c(=O)[nH]1.[C-]#[N+]c1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)n(C)c1=O
• InChI: InChI=1S/C18H21N5O2.C13H10ClN3O2.C12H8ClN3O2.C8H6BrN.C5H12N2.C5H10O.C4H3ClN2O2.2ClH/c1-20-15-8-4-3-6-13(15)11-23-16(10-17(24)21(2)18(23)25)22-9-5-7-14(19)12-22;1-16-12(18)6-11(14)17(13(16)19)8-10-5-3-2-4-9(10)7-15;13-10-5-11(17)15-12(18)16(10)7-9-4-2-1-3-8(9)6-14;9-5-7-3-1-2-4-8(7)6-10;6-5-2-1-3-7-4-5;1-5-3-2-4-6-5;5-2-1-3(8)7-4(9)6-2;;/h3-4,6,8,10,14H,5,7,9,11-12,19H2,2H3;2-6H,8H2,1H3;1-5H,7H2,(H,15,17,18);1-4H,5H2;5,7H,1-4,6H2;5H,2-4H2,1H3;1H,(H2,6,7,8,9);2*1H/t14-;;;;5-;;;;/m1...1..../s1
• InChIKey: REACFSJQKCPWDK-KWPGAQHFSA-N
• XLogP: 7.20
• TPSA: 360.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1478.56
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylpyrimidine-2,4-dione;2-(bromomethyl)benzonitrile;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;6-chloro-1H-pyrimidine-2,4-dione;2-methyloxolane;(3R)-piperidin-3-amine;dihydrochloride?

The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylpyrimidine-2,4-dione;2-(bromomethyl)benzonitrile;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;6-chloro-1H-pyrimidine-2,4-dione;2-methyloxolane;(3R)-piperidin-3-amine;dihydrochloride (CID 160720134) is 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylpyrimidine-2,4-dione;2-(bromomethyl)benzonitrile;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;6-chloro-1H-pyrimidine-2,4-dione;2-methyloxolane;(3R)-piperidin-3-amine;dihydrochloride.

What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylpyrimidine-2,4-dione;2-(bromomethyl)benzonitrile;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;6-chloro-1H-pyrimidine-2,4-dione;2-methyloxolane;(3R)-piperidin-3-amine;dihydrochloride?

The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylpyrimidine-2,4-dione;2-(bromomethyl)benzonitrile;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;6-chloro-1H-pyrimidine-2,4-dione;2-methyloxolane;(3R)-piperidin-3-amine;dihydrochloride is CC1CCCO1.Cl.Cl.Cn1c(=O)cc(Cl)n(Cc2ccccc2C#N)c1=O.N#Cc1ccccc1CBr.N#Cc1ccccc1Cn1c(Cl)cc(=O)[nH]c1=O.N[C@@H]1CCCNC1.O=c1cc(Cl)[nH]c(=O)[nH]1.[C-]#[N+]c1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)n(C)c1=O.

What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylpyrimidine-2,4-dione;2-(bromomethyl)benzonitrile;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;6-chloro-1H-pyrimidine-2,4-dione;2-methyloxolane;(3R)-piperidin-3-amine;dihydrochloride?

The InChIKey is REACFSJQKCPWDK-KWPGAQHFSA-N. The full InChI is InChI=1S/C18H21N5O2.C13H10ClN3O2.C12H8ClN3O2.C8H6BrN.C5H12N2.C5H10O.C4H3ClN2O2.2ClH/c1-20-15-8-4-3-6-13(15)11-23-16(10-17(24)21(2)18(23)25)22-9-5-7-14(19)12-22;1-16-12(18)6-11(14)17(13(16)19)8-10-5-3-2-4-9(10)7-15;13-10-5-11(17)15-12(18)16(10)7-9-4-2-1-3-8(9)6-14;9-5-7-3-1-2-4-8(7)6-10;6-5-2-1-3-7-4-5;1-5-3-2-4-6-5;5-2-1-3(8)7-4(9)6-2;;/h3-4,6,8,10,14H,5,7,9,11-12,19H2,2H3;2-6H,8H2,1H3;1-5H,7H2,(H,15,17,18);1-4H,5H2;5,7H,1-4,6H2;5H,2-4H2,1H3;1H,(H2,6,7,8,9);2*1H/t14-;;;;5-;;;;/m1...1..../s1.

What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylpyrimidine-2,4-dione;2-(bromomethyl)benzonitrile;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;6-chloro-1H-pyrimidine-2,4-dione;2-methyloxolane;(3R)-piperidin-3-amine;dihydrochloride?

6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylpyrimidine-2,4-dione;2-(bromomethyl)benzonitrile;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;6-chloro-1H-pyrimidine-2,4-dione;2-methyloxolane;(3R)-piperidin-3-amine;dihydrochloride has a molecular weight of 1478.56 g/mol, XLogP of 7.20, 8 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylpyrimidine-2,4-dione;2-(bromomethyl)benzonitrile;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;6-chloro-1H-pyrimidine-2,4-dione;2-methyloxolane;(3R)-piperidin-3-amine;dihydrochloride is sourced from PubChem (CID 160720134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).