4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde

C16H19N5O — CID 112888570

IUPAC4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1ccccc1Nc1nccc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C16H19N5O/c1-13-4-2-3-5-14(13)18-16-17-7-6-15(19-16)21-10-8-20(12-22)9-11-21/h2-7,12H,8-11H2,1H3,(H,17,18,19)
InChIKeyVUUGJZFTXXUZSI-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.81
Rot. Bonds4

About 4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde

4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112888570) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112888570
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1ccccc1Nc1nccc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C16H19N5O/c1-13-4-2-3-5-14(13)18-16-17-7-6-15(19-16)21-10-8-20(12-22)9-11-21/h2-7,12H,8-11H2,1H3,(H,17,18,19)
InChIKeyVUUGJZFTXXUZSI-UHFFFAOYSA-N
XLogP1.81
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.81
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-bromoanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888642
1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888867
4-[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914538
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methylphenyl)pyrimidin-2-amine
CID 112898304
4-[2-(benzylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888503
4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858270
4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888637
N-(2-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112900997
N-(2,3-dimethylphenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884524
4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881087
N-(2,3-dimethylphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112898456
methyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112888629

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112888570) is 4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde is Cc1ccccc1Nc1nccc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is VUUGJZFTXXUZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-13-4-2-3-5-14(13)18-16-17-7-6-15(19-16)21-10-8-20(12-22)9-11-21/h2-7,12H,8-11H2,1H3,(H,17,18,19).
What are the key properties of 4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 297.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112888570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).