4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde

C16H17F2N5O — CID 112914641

IUPAC4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1cc(N2CCN(C=O)CC2)nc(Nc2ccc(F)c(F)c2)n1
InChIInChI=1S/C16H17F2N5O/c1-11-8-15(23-6-4-22(10-24)5-7-23)21-16(19-11)20-12-2-3-13(17)14(18)9-12/h2-3,8-10H,4-7H2,1H3,(H,19,20,21)
InChIKeyMIKGUXIQZXASEW-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.09
Rot. Bonds4

About 4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde

4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112914641) has the molecular formula C16H17F2N5O and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112914641
Molecular FormulaC16H17F2N5O
Molecular Weight333.34 g/mol
Exact Mass333.14
IUPAC Name4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1cc(N2CCN(C=O)CC2)nc(Nc2ccc(F)c(F)c2)n1
InChIInChI=1S/C16H17F2N5O/c1-11-8-15(23-6-4-22(10-24)5-7-23)21-16(19-11)20-12-2-3-13(17)14(18)9-12/h2-3,8-10H,4-7H2,1H3,(H,19,20,21)
InChIKeyMIKGUXIQZXASEW-UHFFFAOYSA-N
XLogP2.09
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.09
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-[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914586
N-(3,4-difluorophenyl)-4-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112923475
4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914627
4-[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914538
ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914618
4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914587
4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914573
2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112914635
4-[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946583
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112914641) is 4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is Cc1cc(N2CCN(C=O)CC2)nc(Nc2ccc(F)c(F)c2)n1.
What is the InChIKey of 4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is MIKGUXIQZXASEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O/c1-11-8-15(23-6-4-22(10-24)5-7-23)21-16(19-11)20-12-2-3-13(17)14(18)9-12/h2-3,8-10H,4-7H2,1H3,(H,19,20,21).
What are the key properties of 4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 333.34 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112914641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).