6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one

C34H40Cl4N8O2 — CID 158026583

IUPAC6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one
SMILESCc1nc(N2CCC(C)(N)CC2)cc(=O)n1-c1cccc(Cl)c1Cl.Cc1nc(N2CCC(C)(N)CC2)cc(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/2C17H20Cl2N4O/c2*1-11-21-14(22-8-6-17(2,20)7-9-22)10-15(24)23(11)13-5-3-4-12(18)16(13)19/h2*3-5,10H,6-9,20H2,1-2H3
InChIKeyFGRDQZIZHRNXSM-UHFFFAOYSA-N
MW734.56 g/mol
LogP6.33
Rot. Bonds4

About 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one

6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one (PubChem CID 158026583) has the molecular formula C34H40Cl4N8O2 and a molecular weight of 734.56 g/mol. Its IUPAC name is 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one
PubChem CID158026583
Molecular FormulaC34H40Cl4N8O2
Molecular Weight734.56 g/mol
Exact Mass732.20
IUPAC Name6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one
SMILESCc1nc(N2CCC(C)(N)CC2)cc(=O)n1-c1cccc(Cl)c1Cl.Cc1nc(N2CCC(C)(N)CC2)cc(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/2C17H20Cl2N4O/c2*1-11-21-14(22-8-6-17(2,20)7-9-22)10-15(24)23(11)13-5-3-4-12(18)16(13)19/h2*3-5,10H,6-9,20H2,1-2H3
InChIKeyFGRDQZIZHRNXSM-UHFFFAOYSA-N
XLogP6.33
TPSA128.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.56
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl] carbamate
CID 175117123
[1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid
CID 146345882
3-(2,3-dichlorophenyl)-2-methyl-6-(4-oxopiperidin-1-yl)pyrimidin-4-one
CID 155165313
6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 155165316
2-amino-3-(2,3-dichlorophenyl)-6-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-4-one
CID 155709884
1-[(1S)-1'-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]spiro[1,3-dihydropyrrolizine-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 171768826
3-(2-bromo-3-chlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
CID 153403402
3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one
CID 158112369
(R)-N-[(1S)-6-bromo-1'-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 170551994
6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-one
CID 171454890
1-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-4-methylpiperidin-4-amine
CID 167304888
6-(2-amino-6-azaspiro[2.5]octan-6-yl)-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 155165297

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one?
The IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one (CID 158026583) is 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one is Cc1nc(N2CCC(C)(N)CC2)cc(=O)n1-c1cccc(Cl)c1Cl.Cc1nc(N2CCC(C)(N)CC2)cc(=O)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one?
The InChIKey is FGRDQZIZHRNXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H20Cl2N4O/c2*1-11-21-14(22-8-6-17(2,20)7-9-22)10-15(24)23(11)13-5-3-4-12(18)16(13)19/h2*3-5,10H,6-9,20H2,1-2H3.
What are the key properties of 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one?
6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one has a molecular weight of 734.56 g/mol, XLogP of 6.33, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 158026583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).