ethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate

C26H28N4O4 — CID 90519480

IUPACethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(c3cc(-c4ccc(OC)cc4)ncn3)CC2)cc1
InChIInChI=1S/C26H28N4O4/c1-3-34-26(32)20-4-8-21(9-5-20)29-25(31)19-12-14-30(15-13-19)24-16-23(27-17-28-24)18-6-10-22(33-2)11-7-18/h4-11,16-17,19H,3,12-15H2,1-2H3,(H,29,31)
InChIKeyGTPAWLGZZXKLAP-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.18
Rot. Bonds7

About ethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate

ethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 90519480) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is ethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate
PubChem CID90519480
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Nameethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(c3cc(-c4ccc(OC)cc4)ncn3)CC2)cc1
InChIInChI=1S/C26H28N4O4/c1-3-34-26(32)20-4-8-21(9-5-20)29-25(31)19-12-14-30(15-13-19)24-16-23(27-17-28-24)18-6-10-22(33-2)11-7-18/h4-11,16-17,19H,3,12-15H2,1-2H3,(H,29,31)
InChIKeyGTPAWLGZZXKLAP-UHFFFAOYSA-N
XLogP4.18
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

1-[6-(4-fluorophenyl)pyrimidin-4-yl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 53061970
N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90519659
1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 90519570
1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]piperidine-4-carboxamide
CID 90519662
N-(3-methoxyphenyl)-1-[6-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53062144
N-(3,5-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53062028
1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 90519423
1-[6-(4-fluorophenyl)pyrimidin-4-yl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 53061964
methyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 53170457
N-(3,5-dimethylphenyl)-1-[6-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53062142
N-phenyl-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53062015
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90519639

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate (CID 90519480) is ethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCN(c3cc(-c4ccc(OC)cc4)ncn3)CC2)cc1.
What is the InChIKey of ethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is GTPAWLGZZXKLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-3-34-26(32)20-4-8-21(9-5-20)29-25(31)19-12-14-30(15-13-19)24-16-23(27-17-28-24)18-6-10-22(33-2)11-7-18/h4-11,16-17,19H,3,12-15H2,1-2H3,(H,29,31).
What are the key properties of ethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate?
ethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 460.53 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 90519480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).