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

C18H23N5O2 — CID 112914579

IUPAC4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCCOc1ccccc1Nc1nc(C)cc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C18H23N5O2/c1-3-25-16-7-5-4-6-15(16)20-18-19-14(2)12-17(21-18)23-10-8-22(13-24)9-11-23/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,20,21)
InChIKeyXHHCCTJCEZQQSP-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.21
Rot. Bonds6

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

4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112914579) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112914579
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCCOc1ccccc1Nc1nc(C)cc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C18H23N5O2/c1-3-25-16-7-5-4-6-15(16)20-18-19-14(2)12-17(21-18)23-10-8-22(13-24)9-11-23/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,20,21)
InChIKeyXHHCCTJCEZQQSP-UHFFFAOYSA-N
XLogP2.21
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946592
4-[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112871098
4-[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914538
4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914561
methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914594
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-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914573
ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914618
4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914627
4-[2-(2-methoxyanilino)-6-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112936593
4-(3,4-dihydro-2H-quinolin-1-yl)-N-(2-ethoxyphenyl)-6-methylpyrimidin-2-amine
CID 112927865

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112914579) is 4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is CCOc1ccccc1Nc1nc(C)cc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is XHHCCTJCEZQQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-3-25-16-7-5-4-6-15(16)20-18-19-14(2)12-17(21-18)23-10-8-22(13-24)9-11-23/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,20,21).
What are the key properties of 4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 341.42 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112914579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).