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

C18H23N5O2 — CID 112871098

IUPAC4-[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCCOc1ccccc1Nc1cc(N2CCN(C=O)CC2)nc(C)n1
InChIInChI=1S/C18H23N5O2/c1-3-25-16-7-5-4-6-15(16)21-17-12-18(20-14(2)19-17)23-10-8-22(13-24)9-11-23/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,20,21)
InChIKeyBCXVSFPNJZCXNL-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.21
Rot. Bonds6

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

4-[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112871098) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112871098
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name4-[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCCOc1ccccc1Nc1cc(N2CCN(C=O)CC2)nc(C)n1
InChIInChI=1S/C18H23N5O2/c1-3-25-16-7-5-4-6-15(16)21-17-12-18(20-14(2)19-17)23-10-8-22(13-24)9-11-23/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,20,21)
InChIKeyBCXVSFPNJZCXNL-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

N-(2-ethoxyphenyl)-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868907
4-[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112871069
4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914579
4-[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112871073
4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946592
N-(2-methoxyphenyl)-2-methyl-6-morpholin-4-ylpyrimidin-4-amine
CID 112869929
N-(2-methoxyphenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112874750
N-(2-ethylphenyl)-2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112875594
4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881087
6-(difluoromethyl)-N-(2-ethoxyphenyl)-2-methylpyrimidin-4-amine
CID 154882785
methyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878454
4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858270

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112871098) is 4-[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is CCOc1ccccc1Nc1cc(N2CCN(C=O)CC2)nc(C)n1.
What is the InChIKey of 4-[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is BCXVSFPNJZCXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-3-25-16-7-5-4-6-15(16)21-17-12-18(20-14(2)19-17)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-[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[6-(2-ethoxyanilino)-2-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-[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112871098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).