methyl 4-[[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate

C22H24N6O3 — CID 90520001

IUPACmethyl 4-[[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCN(c3cc(-n4ccnc4C)ncn3)CC2)cc1
InChIInChI=1S/C22H24N6O3/c1-15-23-9-12-28(15)20-13-19(24-14-25-20)27-10-7-16(8-11-27)21(29)26-18-5-3-17(4-6-18)22(30)31-2/h3-6,9,12-14,16H,7-8,10-11H2,1-2H3,(H,26,29)
InChIKeyFLLSWUSBMBPQJX-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.61
Rot. Bonds5

About methyl 4-[[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate

methyl 4-[[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 90520001) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl 4-[[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate
PubChem CID90520001
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Namemethyl 4-[[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCN(c3cc(-n4ccnc4C)ncn3)CC2)cc1
InChIInChI=1S/C22H24N6O3/c1-15-23-9-12-28(15)20-13-19(24-14-25-20)27-10-7-16(8-11-27)21(29)26-18-5-3-17(4-6-18)22(30)31-2/h3-6,9,12-14,16H,7-8,10-11H2,1-2H3,(H,26,29)
InChIKeyFLLSWUSBMBPQJX-UHFFFAOYSA-N
XLogP2.61
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(4-chlorophenyl)-1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90520063
methyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 53170457
N-(9H-fluoren-2-yl)-1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90520131
N-(2-fluorophenyl)-1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90519982
N-(2,4-dichlorophenyl)-1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90520083
N-(2-ethylphenyl)-1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90520046
N-(2,4-difluorophenyl)-1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90519984
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]cyclobutanecarboxamide
CID 122291838
N-(4,6-dihydrothieno[3,4-c][1,2]oxazol-3-yl)-1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90520133
ethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate
CID 90519480
N-[2-(2-methylimidazol-1-yl)ethyl]-1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90520151
N,N,4-trimethyl-2-[[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxamide
CID 90520137

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate (CID 90520001) is methyl 4-[[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CCN(c3cc(-n4ccnc4C)ncn3)CC2)cc1.
What is the InChIKey of methyl 4-[[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is FLLSWUSBMBPQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-15-23-9-12-28(15)20-13-19(24-14-25-20)27-10-7-16(8-11-27)21(29)26-18-5-3-17(4-6-18)22(30)31-2/h3-6,9,12-14,16H,7-8,10-11H2,1-2H3,(H,26,29).
What are the key properties of methyl 4-[[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate?
methyl 4-[[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 420.47 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 90520001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).