4-[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde

C17H21N5O — CID 112871060

IUPAC4-[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1nc(N2CCN(C=O)CC2)cc(N(C)c2ccccc2)n1
InChIInChI=1S/C17H21N5O/c1-14-18-16(20(2)15-6-4-3-5-7-15)12-17(19-14)22-10-8-21(13-23)9-11-22/h3-7,12-13H,8-11H2,1-2H3
InChIKeyOMFOQTIWKVYKSA-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.83
Rot. Bonds4

About 4-[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde

4-[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112871060) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112871060
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name4-[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1nc(N2CCN(C=O)CC2)cc(N(C)c2ccccc2)n1
InChIInChI=1S/C17H21N5O/c1-14-18-16(20(2)15-6-4-3-5-7-15)12-17(19-14)22-10-8-21(13-23)9-11-22/h3-7,12-13H,8-11H2,1-2H3
InChIKeyOMFOQTIWKVYKSA-UHFFFAOYSA-N
XLogP1.83
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112871060) is 4-[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde is Cc1nc(N2CCN(C=O)CC2)cc(N(C)c2ccccc2)n1.
What is the InChIKey of 4-[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is OMFOQTIWKVYKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-14-18-16(20(2)15-6-4-3-5-7-15)12-17(19-14)22-10-8-21(13-23)9-11-22/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of 4-[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 311.39 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112871060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).