N-[(2-ethylpyrimidin-5-yl)methyl]-1-(3-methylphenyl)piperidin-4-amine;formic acid

C20H28N4O2 — CID 154912859

IUPACN-[(2-ethylpyrimidin-5-yl)methyl]-1-(3-methylphenyl)piperidin-4-amine;formic acid
SMILESCCc1ncc(CNC2CCN(c3cccc(C)c3)CC2)cn1.O=CO
InChIInChI=1S/C19H26N4.CH2O2/c1-3-19-21-13-16(14-22-19)12-20-17-7-9-23(10-8-17)18-6-4-5-15(2)11-18;2-1-3/h4-6,11,13-14,17,20H,3,7-10,12H2,1-2H3;1H,(H,2,3)
InChIKeySSVQQTKIFHVNCI-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.81
Rot. Bonds5

About N-[(2-ethylpyrimidin-5-yl)methyl]-1-(3-methylphenyl)piperidin-4-amine;formic acid

N-[(2-ethylpyrimidin-5-yl)methyl]-1-(3-methylphenyl)piperidin-4-amine;formic acid (PubChem CID 154912859) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[(2-ethylpyrimidin-5-yl)methyl]-1-(3-methylphenyl)piperidin-4-amine;formic acid.

Molecular Properties

Compound NameN-[(2-ethylpyrimidin-5-yl)methyl]-1-(3-methylphenyl)piperidin-4-amine;formic acid
PubChem CID154912859
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC NameN-[(2-ethylpyrimidin-5-yl)methyl]-1-(3-methylphenyl)piperidin-4-amine;formic acid
SMILESCCc1ncc(CNC2CCN(c3cccc(C)c3)CC2)cn1.O=CO
InChIInChI=1S/C19H26N4.CH2O2/c1-3-19-21-13-16(14-22-19)12-20-17-7-9-23(10-8-17)18-6-4-5-15(2)11-18;2-1-3/h4-6,11,13-14,17,20H,3,7-10,12H2,1-2H3;1H,(H,2,3)
InChIKeySSVQQTKIFHVNCI-UHFFFAOYSA-N
XLogP2.81
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylpyrimidin-5-yl)methyl]-1-(3-methylphenyl)piperidin-4-amine;formic acid?
The IUPAC name of N-[(2-ethylpyrimidin-5-yl)methyl]-1-(3-methylphenyl)piperidin-4-amine;formic acid (CID 154912859) is N-[(2-ethylpyrimidin-5-yl)methyl]-1-(3-methylphenyl)piperidin-4-amine;formic acid.
What is the SMILES notation for N-[(2-ethylpyrimidin-5-yl)methyl]-1-(3-methylphenyl)piperidin-4-amine;formic acid?
The canonical SMILES for N-[(2-ethylpyrimidin-5-yl)methyl]-1-(3-methylphenyl)piperidin-4-amine;formic acid is CCc1ncc(CNC2CCN(c3cccc(C)c3)CC2)cn1.O=CO.
What is the InChIKey of N-[(2-ethylpyrimidin-5-yl)methyl]-1-(3-methylphenyl)piperidin-4-amine;formic acid?
The InChIKey is SSVQQTKIFHVNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4.CH2O2/c1-3-19-21-13-16(14-22-19)12-20-17-7-9-23(10-8-17)18-6-4-5-15(2)11-18;2-1-3/h4-6,11,13-14,17,20H,3,7-10,12H2,1-2H3;1H,(H,2,3).
What are the key properties of N-[(2-ethylpyrimidin-5-yl)methyl]-1-(3-methylphenyl)piperidin-4-amine;formic acid?
N-[(2-ethylpyrimidin-5-yl)methyl]-1-(3-methylphenyl)piperidin-4-amine;formic acid has a molecular weight of 356.47 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylpyrimidin-5-yl)methyl]-1-(3-methylphenyl)piperidin-4-amine;formic acid is sourced from PubChem (CID 154912859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).