4-formyl-N,N-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxamide

C13H16F3N5O2 — CID 144984094

IUPAC4-formyl-N,N-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxamide
SMILESCN(C)C(=O)C1CN(C=O)CCN1c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C13H16F3N5O2/c1-19(2)11(23)10-7-20(8-22)3-4-21(10)12-17-5-9(6-18-12)13(14,15)16/h5-6,8,10H,3-4,7H2,1-2H3
InChIKeyXIOHPQHDMLBCBL-UHFFFAOYSA-N
MW331.30 g/mol
LogP0.23
Rot. Bonds3

About 4-formyl-N,N-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxamide

4-formyl-N,N-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxamide (PubChem CID 144984094) has the molecular formula C13H16F3N5O2 and a molecular weight of 331.30 g/mol. Its IUPAC name is 4-formyl-N,N-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-formyl-N,N-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxamide
PubChem CID144984094
Molecular FormulaC13H16F3N5O2
Molecular Weight331.30 g/mol
Exact Mass331.13
IUPAC Name4-formyl-N,N-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxamide
SMILESCN(C)C(=O)C1CN(C=O)CCN1c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C13H16F3N5O2/c1-19(2)11(23)10-7-20(8-22)3-4-21(10)12-17-5-9(6-18-12)13(14,15)16/h5-6,8,10H,3-4,7H2,1-2H3
InChIKeyXIOHPQHDMLBCBL-UHFFFAOYSA-N
XLogP0.23
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US9815796, Example 203
CID 139268134
1,3-Dimethyl-4-[[2-(propylamino)pyrimidin-5-yl]methyl]piperazin-2-one
CID 56702941
4-[[2-(Methoxymethyl)pyrimidin-5-yl]methyl]-1,3-dimethylpiperazin-2-one
CID 56708810
2-[4-(5-Methylpyrimidin-2-yl)piperazin-1-yl]propanamide
CID 75433516
N,N,1-trimethyl-4-pyrimidin-2-ylpiperazine-2-carboxamide
CID 110257739
4-(5-Fluoropyrimidin-2-yl)-1-(2-methoxyethyl)piperazin-2-one
CID 75482849
2-[2-(5-fluoropyrimidin-2-yl)-9-methyl-10-oxo-2,6,9-triazaspiro[4.5]decan-6-yl]-N,N-dimethylacetamide
CID 131647528
1-Ethyl-4-[(2-methoxypyrimidin-5-yl)methyl]piperazin-2-one
CID 131929658
(6S)-4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-6-methylpiperazin-2-one
CID 132422813
Ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 19023482
1-(4-Butan-2-ylpiperazin-1-yl)-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethanone
CID 57443031
2-Ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 70353155

Frequently Asked Questions

What is the IUPAC name of 4-formyl-N,N-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxamide?
The IUPAC name of 4-formyl-N,N-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxamide (CID 144984094) is 4-formyl-N,N-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxamide.
What is the SMILES notation for 4-formyl-N,N-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxamide?
The canonical SMILES for 4-formyl-N,N-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxamide is CN(C)C(=O)C1CN(C=O)CCN1c1ncc(C(F)(F)F)cn1.
What is the InChIKey of 4-formyl-N,N-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxamide?
The InChIKey is XIOHPQHDMLBCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O2/c1-19(2)11(23)10-7-20(8-22)3-4-21(10)12-17-5-9(6-18-12)13(14,15)16/h5-6,8,10H,3-4,7H2,1-2H3.
What are the key properties of 4-formyl-N,N-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxamide?
4-formyl-N,N-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxamide has a molecular weight of 331.30 g/mol, XLogP of 0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-N,N-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxamide is sourced from PubChem (CID 144984094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).