methyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate

C23H29N5O3 — CID 53170457

IUPACmethyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCN(c3cc(N4CCCCC4)ncn3)CC2)cc1
InChIInChI=1S/C23H29N5O3/c1-31-23(30)18-5-7-19(8-6-18)26-22(29)17-9-13-28(14-10-17)21-15-20(24-16-25-21)27-11-3-2-4-12-27/h5-8,15-17H,2-4,9-14H2,1H3,(H,26,29)
InChIKeyBSKAALAATPBXPS-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.11
Rot. Bonds5

About methyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate

methyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 53170457) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is methyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID53170457
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Namemethyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCN(c3cc(N4CCCCC4)ncn3)CC2)cc1
InChIInChI=1S/C23H29N5O3/c1-31-23(30)18-5-7-19(8-6-18)26-22(29)17-9-13-28(14-10-17)21-15-20(24-16-25-21)27-11-3-2-4-12-27/h5-8,15-17H,2-4,9-14H2,1H3,(H,26,29)
InChIKeyBSKAALAATPBXPS-UHFFFAOYSA-N
XLogP3.11
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate
CID 90520001
N-(3,5-dimethoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53170427
N-(3-chloro-4-methoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53170445
methyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate
CID 90520758
ethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate
CID 90519480
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53170453
methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109150256
methyl 4-[[4-(piperidine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109146046
N-(3-chlorophenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53170437
methyl 4-[[4-[(4-methylphenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109150498
1-[6-(4-fluorophenyl)pyrimidin-4-yl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 53061970
methyl 4-(piperidine-4-carbonylamino)benzoate
CID 61258374

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (CID 53170457) is methyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CCN(c3cc(N4CCCCC4)ncn3)CC2)cc1.
What is the InChIKey of methyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is BSKAALAATPBXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-31-23(30)18-5-7-19(8-6-18)26-22(29)17-9-13-28(14-10-17)21-15-20(24-16-25-21)27-11-3-2-4-12-27/h5-8,15-17H,2-4,9-14H2,1H3,(H,26,29).
What are the key properties of methyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
methyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 423.52 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 53170457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).