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

C18H23N5O3 — CID 112914586

IUPAC4-[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCOc1ccc(Nc2nc(C)cc(N3CCN(C=O)CC3)n2)cc1OC
InChIInChI=1S/C18H23N5O3/c1-13-10-17(23-8-6-22(12-24)7-9-23)21-18(19-13)20-14-4-5-15(25-2)16(11-14)26-3/h4-5,10-12H,6-9H2,1-3H3,(H,19,20,21)
InChIKeyJJTMVVLHEXPFMB-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.82
Rot. Bonds6

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

4-[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112914586) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112914586
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name4-[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCOc1ccc(Nc2nc(C)cc(N3CCN(C=O)CC3)n2)cc1OC
InChIInChI=1S/C18H23N5O3/c1-13-10-17(23-8-6-22(12-24)7-9-23)21-18(19-13)20-14-4-5-15(25-2)16(11-14)26-3/h4-5,10-12H,6-9H2,1-3H3,(H,19,20,21)
InChIKeyJJTMVVLHEXPFMB-UHFFFAOYSA-N
XLogP1.82
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914641
4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914573
4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946585
ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914618
methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914594
4-[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914538
4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914579
3,4-dimethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478293
3,4-dimethoxy-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 44826867
4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914561
4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914627
4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914587

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112914586) is 4-[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is COc1ccc(Nc2nc(C)cc(N3CCN(C=O)CC3)n2)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is JJTMVVLHEXPFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-13-10-17(23-8-6-22(12-24)7-9-23)21-18(19-13)20-14-4-5-15(25-2)16(11-14)26-3/h4-5,10-12H,6-9H2,1-3H3,(H,19,20,21).
What are the key properties of 4-[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 357.41 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112914586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).