2-[4-(methylaminomethyl)piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carbaldehyde

C14H19F3N4O2 — CID 89184416

IUPAC2-[4-(methylaminomethyl)piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carbaldehyde
SMILESCNCC1CCN(c2nc(C=O)cc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C14H19F3N4O2/c1-18-7-10-2-4-21(5-3-10)13-19-11(8-22)6-12(20-13)23-9-14(15,16)17/h6,8,10,18H,2-5,7,9H2,1H3
InChIKeyFFZVFTLTPGZJMT-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.67
Rot. Bonds6

About 2-[4-(methylaminomethyl)piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carbaldehyde

2-[4-(methylaminomethyl)piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carbaldehyde (PubChem CID 89184416) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is 2-[4-(methylaminomethyl)piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-(methylaminomethyl)piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carbaldehyde
PubChem CID89184416
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Name2-[4-(methylaminomethyl)piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carbaldehyde
SMILESCNCC1CCN(c2nc(C=O)cc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C14H19F3N4O2/c1-18-7-10-2-4-21(5-3-10)13-19-11(8-22)6-12(20-13)23-9-14(15,16)17/h6,8,10,18H,2-5,7,9H2,1H3
InChIKeyFFZVFTLTPGZJMT-UHFFFAOYSA-N
XLogP1.67
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylaminomethyl)piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carbaldehyde?
The IUPAC name of 2-[4-(methylaminomethyl)piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carbaldehyde (CID 89184416) is 2-[4-(methylaminomethyl)piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-[4-(methylaminomethyl)piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carbaldehyde?
The canonical SMILES for 2-[4-(methylaminomethyl)piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carbaldehyde is CNCC1CCN(c2nc(C=O)cc(OCC(F)(F)F)n2)CC1.
What is the InChIKey of 2-[4-(methylaminomethyl)piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carbaldehyde?
The InChIKey is FFZVFTLTPGZJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-18-7-10-2-4-21(5-3-10)13-19-11(8-22)6-12(20-13)23-9-14(15,16)17/h6,8,10,18H,2-5,7,9H2,1H3.
What are the key properties of 2-[4-(methylaminomethyl)piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carbaldehyde?
2-[4-(methylaminomethyl)piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carbaldehyde has a molecular weight of 332.33 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylaminomethyl)piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 89184416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).