4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde

C22H23N5O — CID 112881087

IUPAC4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1ccccc1Nc1cc(N2CCN(C=O)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H23N5O/c1-17-7-5-6-10-19(17)23-20-15-21(27-13-11-26(16-28)12-14-27)25-22(24-20)18-8-3-2-4-9-18/h2-10,15-16H,11-14H2,1H3,(H,23,24,25)
InChIKeyXYVAZUFONFQMSH-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.47
Rot. Bonds5

About 4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde

4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112881087) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112881087
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1ccccc1Nc1cc(N2CCN(C=O)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H23N5O/c1-17-7-5-6-10-19(17)23-20-15-21(27-13-11-26(16-28)12-14-27)25-22(24-20)18-8-3-2-4-9-18/h2-10,15-16H,11-14H2,1H3,(H,23,24,25)
InChIKeyXYVAZUFONFQMSH-UHFFFAOYSA-N
XLogP3.47
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.47
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-[6-(2-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881102
4-[6-(4-formylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881060
4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858270
4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881110
N-(2,5-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-amine
CID 112880967
4-[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914538
4-[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112871069
N-(2-ethylphenyl)-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112880553
4-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112880380
4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888570
4-[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112871073
4-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112880609

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112881087) is 4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde is Cc1ccccc1Nc1cc(N2CCN(C=O)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is XYVAZUFONFQMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-17-7-5-6-10-19(17)23-20-15-21(27-13-11-26(16-28)12-14-27)25-22(24-20)18-8-3-2-4-9-18/h2-10,15-16H,11-14H2,1H3,(H,23,24,25).
What are the key properties of 4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 373.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112881087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).