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;methane;(3R)-piperidin-3-amine;dihydrochloride

C62H70BrCl5N16O8 — CID 158537599

IUPAC6-[(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;methane;(3R)-piperidin-3-amine;dihydrochloride
SMILESC.C.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
InChIInChI=1S/C18H21N5O2.C13H10ClN3O2.C12H8ClN3O2.C8H6BrN.C5H12N2.C4H3ClN2O2.2CH4.2ClH/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;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;1H,(H2,6,7,8,9);2*1H4;2*1H/t14-;;;;5-;;;;;/m1...1...../s1
InChIKeyJSJFXTDUEWVULU-DRJFNKFCSA-N
MW1424.51 g/mol
LogP7.29
Rot. Bonds8

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;methane;(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;methane;(3R)-piperidin-3-amine;dihydrochloride (PubChem CID 158537599) has the molecular formula C62H70BrCl5N16O8 and a molecular weight of 1424.51 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;methane;(3R)-piperidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name6-[(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;methane;(3R)-piperidin-3-amine;dihydrochloride
PubChem CID158537599
Molecular FormulaC62H70BrCl5N16O8
Molecular Weight1424.51 g/mol
Exact Mass1420.32
IUPAC Name6-[(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;methane;(3R)-piperidin-3-amine;dihydrochloride
SMILESC.C.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
InChIInChI=1S/C18H21N5O2.C13H10ClN3O2.C12H8ClN3O2.C8H6BrN.C5H12N2.C4H3ClN2O2.2CH4.2ClH/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;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;1H,(H2,6,7,8,9);2*1H4;2*1H/t14-;;;;5-;;;;;/m1...1...../s1
InChIKeyJSJFXTDUEWVULU-DRJFNKFCSA-N
XLogP7.29
TPSA351.62 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001424.51
LogP ≤ 57.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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;methane;(3R)-piperidin-3-amine;dihydrochloride with MolForge

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Related Compounds

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;(3R)-piperidin-3-amine;dihydrochloride
CID 162138092
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
6-[[6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonitrile
CID 76974260
2-[[6-(3-aminoazepan-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2-[[6-(azepan-3-ylamino)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 157341501
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuteriomethyl)pyrimidin-1-yl]methyl]benzonitrile
CID 71313111
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]benzonitrile
CID 129009613
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 16658243
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 11487504
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride
CID 71300638
2-[[3-[(4-amino-2,3-dihydrothiophen-5-yl)methyl]-6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 70849791
[2-[[6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]phenyl]-methyl-methylideneazanium
CID 123229318
tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 157299780

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;methane;(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;methane;(3R)-piperidin-3-amine;dihydrochloride (CID 158537599) 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;methane;(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;methane;(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;methane;(3R)-piperidin-3-amine;dihydrochloride is C.C.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;methane;(3R)-piperidin-3-amine;dihydrochloride?
The InChIKey is JSJFXTDUEWVULU-DRJFNKFCSA-N. The full InChI is InChI=1S/C18H21N5O2.C13H10ClN3O2.C12H8ClN3O2.C8H6BrN.C5H12N2.C4H3ClN2O2.2CH4.2ClH/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;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;1H,(H2,6,7,8,9);2*1H4;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;methane;(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;methane;(3R)-piperidin-3-amine;dihydrochloride has a molecular weight of 1424.51 g/mol, XLogP of 7.29, 8 rotatable bonds, 6 hydrogen bond donors, and 20 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;methane;(3R)-piperidin-3-amine;dihydrochloride is sourced from PubChem (CID 158537599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).