4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde

C17H18F3N5O — CID 112914587

IUPAC4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1cc(N2CCN(C=O)CC2)nc(Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C17H18F3N5O/c1-12-10-15(25-8-6-24(11-26)7-9-25)23-16(21-12)22-14-5-3-2-4-13(14)17(18,19)20/h2-5,10-11H,6-9H2,1H3,(H,21,22,23)
InChIKeyVVXLWTVGABNRLA-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.83
Rot. Bonds4

About 4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde

4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112914587) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is 4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112914587
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC Name4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1cc(N2CCN(C=O)CC2)nc(Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C17H18F3N5O/c1-12-10-15(25-8-6-24(11-26)7-9-25)23-16(21-12)22-14-5-3-2-4-13(14)17(18,19)20/h2-5,10-11H,6-9H2,1H3,(H,21,22,23)
InChIKeyVVXLWTVGABNRLA-UHFFFAOYSA-N
XLogP2.83
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914561
4-[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914538
2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112914635
4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914579
methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914594
1-[4-[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914896
4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914627
4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914641
N-(2-tert-butylphenyl)-4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-amine
CID 112914216
4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914573
N-(2-ethylphenyl)-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112913857
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 112910131

Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112914587) is 4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde is Cc1cc(N2CCN(C=O)CC2)nc(Nc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is VVXLWTVGABNRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O/c1-12-10-15(25-8-6-24(11-26)7-9-25)23-16(21-12)22-14-5-3-2-4-13(14)17(18,19)20/h2-5,10-11H,6-9H2,1H3,(H,21,22,23).
What are the key properties of 4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 365.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112914587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).