1-[(6-amino-2-formylpyrimidin-4-yl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine

C22H29F3N6O2 — CID 174749257

IUPAC1-[(6-amino-2-formylpyrimidin-4-yl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine
SMILESCC(C)(C)NC(=O)C1CCN(Cc2cc(N)nc(C=O)n2)CC1.FC(F)(F)c1ccccn1
InChIInChI=1S/C16H25N5O2.C6H4F3N/c1-16(2,3)20-15(23)11-4-6-21(7-5-11)9-12-8-13(17)19-14(10-22)18-12;7-6(8,9)5-3-1-2-4-10-5/h8,10-11H,4-7,9H2,1-3H3,(H,20,23)(H2,17,18,19);1-4H
InChIKeyKZJOJTDZPHMPRM-UHFFFAOYSA-N
MW466.51 g/mol
LogP3.10
Rot. Bonds4

About 1-[(6-amino-2-formylpyrimidin-4-yl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine

1-[(6-amino-2-formylpyrimidin-4-yl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine (PubChem CID 174749257) has the molecular formula C22H29F3N6O2 and a molecular weight of 466.51 g/mol. Its IUPAC name is 1-[(6-amino-2-formylpyrimidin-4-yl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name1-[(6-amino-2-formylpyrimidin-4-yl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine
PubChem CID174749257
Molecular FormulaC22H29F3N6O2
Molecular Weight466.51 g/mol
Exact Mass466.23
IUPAC Name1-[(6-amino-2-formylpyrimidin-4-yl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine
SMILESCC(C)(C)NC(=O)C1CCN(Cc2cc(N)nc(C=O)n2)CC1.FC(F)(F)c1ccccn1
InChIInChI=1S/C16H25N5O2.C6H4F3N/c1-16(2,3)20-15(23)11-4-6-21(7-5-11)9-12-8-13(17)19-14(10-22)18-12;7-6(8,9)5-3-1-2-4-10-5/h8,10-11H,4-7,9H2,1-3H3,(H,20,23)(H2,17,18,19);1-4H
InChIKeyKZJOJTDZPHMPRM-UHFFFAOYSA-N
XLogP3.10
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-2-formylpyrimidin-4-yl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine?
The IUPAC name of 1-[(6-amino-2-formylpyrimidin-4-yl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine (CID 174749257) is 1-[(6-amino-2-formylpyrimidin-4-yl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine.
What is the SMILES notation for 1-[(6-amino-2-formylpyrimidin-4-yl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine?
The canonical SMILES for 1-[(6-amino-2-formylpyrimidin-4-yl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine is CC(C)(C)NC(=O)C1CCN(Cc2cc(N)nc(C=O)n2)CC1.FC(F)(F)c1ccccn1.
What is the InChIKey of 1-[(6-amino-2-formylpyrimidin-4-yl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine?
The InChIKey is KZJOJTDZPHMPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2.C6H4F3N/c1-16(2,3)20-15(23)11-4-6-21(7-5-11)9-12-8-13(17)19-14(10-22)18-12;7-6(8,9)5-3-1-2-4-10-5/h8,10-11H,4-7,9H2,1-3H3,(H,20,23)(H2,17,18,19);1-4H.
What are the key properties of 1-[(6-amino-2-formylpyrimidin-4-yl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine?
1-[(6-amino-2-formylpyrimidin-4-yl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine has a molecular weight of 466.51 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-2-formylpyrimidin-4-yl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine is sourced from PubChem (CID 174749257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).