4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde

C16H18FN5O — CID 112914561

IUPAC4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1cc(N2CCN(C=O)CC2)nc(Nc2ccccc2F)n1
InChIInChI=1S/C16H18FN5O/c1-12-10-15(22-8-6-21(11-23)7-9-22)20-16(18-12)19-14-5-3-2-4-13(14)17/h2-5,10-11H,6-9H2,1H3,(H,18,19,20)
InChIKeyGSLCMNIQVLTLIR-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.95
Rot. Bonds4

About 4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde

4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112914561) has the molecular formula C16H18FN5O and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112914561
Molecular FormulaC16H18FN5O
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1cc(N2CCN(C=O)CC2)nc(Nc2ccccc2F)n1
InChIInChI=1S/C16H18FN5O/c1-12-10-15(22-8-6-21(11-23)7-9-22)20-16(18-12)19-14-5-3-2-4-13(14)17/h2-5,10-11H,6-9H2,1H3,(H,18,19,20)
InChIKeyGSLCMNIQVLTLIR-UHFFFAOYSA-N
XLogP1.95
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.95
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-[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914538
4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914587
2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112914635
4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914641
4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914627
methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914594
4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914579
1-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194176
4-(4-benzylpiperazin-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidin-2-amine
CID 112922111
4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914573
4-[6-(2-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881102
N-(2-fluorophenyl)-4,6-dimethylpyrimidin-2-amine;hydrochloride
CID 16804589

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112914561) is 4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is Cc1cc(N2CCN(C=O)CC2)nc(Nc2ccccc2F)n1.
What is the InChIKey of 4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is GSLCMNIQVLTLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O/c1-12-10-15(22-8-6-21(11-23)7-9-22)20-16(18-12)19-14-5-3-2-4-13(14)17/h2-5,10-11H,6-9H2,1H3,(H,18,19,20).
What are the key properties of 4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 315.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112914561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).