1-[2-(3-ethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

C26H31N5O2 — CID 77426526

IUPAC1-[2-(3-ethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCCOc1cccc(Nc2nccc(N3CCCC(C(=O)NCc4ccc(C)cc4)C3)n2)c1
InChIInChI=1S/C26H31N5O2/c1-3-33-23-8-4-7-22(16-23)29-26-27-14-13-24(30-26)31-15-5-6-21(18-31)25(32)28-17-20-11-9-19(2)10-12-20/h4,7-14,16,21H,3,5-6,15,17-18H2,1-2H3,(H,28,32)(H,27,29,30)
InChIKeyHIEVPUMHTJINTR-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.46
Rot. Bonds8

About 1-[2-(3-ethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

1-[2-(3-ethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 77426526) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-[2-(3-ethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3-ethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID77426526
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name1-[2-(3-ethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCCOc1cccc(Nc2nccc(N3CCCC(C(=O)NCc4ccc(C)cc4)C3)n2)c1
InChIInChI=1S/C26H31N5O2/c1-3-33-23-8-4-7-22(16-23)29-26-27-14-13-24(30-26)31-15-5-6-21(18-31)25(32)28-17-20-11-9-19(2)10-12-20/h4,7-14,16,21H,3,5-6,15,17-18H2,1-2H3,(H,28,32)(H,27,29,30)
InChIKeyHIEVPUMHTJINTR-UHFFFAOYSA-N
XLogP4.46
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-(3-ethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (CID 77426526) is 1-[2-(3-ethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(3-ethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(3-ethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is CCOc1cccc(Nc2nccc(N3CCCC(C(=O)NCc4ccc(C)cc4)C3)n2)c1.
What is the InChIKey of 1-[2-(3-ethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is HIEVPUMHTJINTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-3-33-23-8-4-7-22(16-23)29-26-27-14-13-24(30-26)31-15-5-6-21(18-31)25(32)28-17-20-11-9-19(2)10-12-20/h4,7-14,16,21H,3,5-6,15,17-18H2,1-2H3,(H,28,32)(H,27,29,30).
What are the key properties of 1-[2-(3-ethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
1-[2-(3-ethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 77426526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).