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

C20H26N6O — CID 112936248

IUPAC4-[4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCN1CCN(c2cc(-c3ccccc3)nc(N3CCN(C=O)CC3)n2)CC1
InChIInChI=1S/C20H26N6O/c1-23-7-11-25(12-8-23)19-15-18(17-5-3-2-4-6-17)21-20(22-19)26-13-9-24(16-27)10-14-26/h2-6,15-16H,7-14H2,1H3
InChIKeyAFMDBOXBNJINQE-UHFFFAOYSA-N
MW366.47 g/mol
LogP1.17
Rot. Bonds4

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

4-[4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 112936248) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 4-[4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID112936248
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name4-[4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCN1CCN(c2cc(-c3ccccc3)nc(N3CCN(C=O)CC3)n2)CC1
InChIInChI=1S/C20H26N6O/c1-23-7-11-25(12-8-23)19-15-18(17-5-3-2-4-6-17)21-20(22-19)26-13-9-24(16-27)10-14-26/h2-6,15-16H,7-14H2,1H3
InChIKeyAFMDBOXBNJINQE-UHFFFAOYSA-N
XLogP1.17
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-morpholin-4-yl-6-phenylpyrimidin-2-yl)piperazine-1-carbaldehyde
CID 112935367
4-[4-(3,4-dihydro-2H-quinolin-1-yl)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112936636
2-[2-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112936358
1-[4-(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 112934085
4-phenyl-6-(4-phenylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidine
CID 112934251
4-[6-(4-formylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881060
4-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine
CID 1350768
4-(4-methylpiperazin-1-yl)-6-(4-phenylphenyl)pyrimidin-2-amine
CID 25129879
2-(4-ethylpiperazin-1-yl)-4-phenyl-6-pyrrolidin-1-ylpyrimidine
CID 112934083
4-[4-(benzylamino)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112936607
methyl 2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-4-carboxylate
CID 82635947
1-[2-(4-methylpiperidin-1-yl)-6-phenylpyrimidin-4-yl]azepane
CID 112934784

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde (CID 112936248) is 4-[4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde is CN1CCN(c2cc(-c3ccccc3)nc(N3CCN(C=O)CC3)n2)CC1.
What is the InChIKey of 4-[4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is AFMDBOXBNJINQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-23-7-11-25(12-8-23)19-15-18(17-5-3-2-4-6-17)21-20(22-19)26-13-9-24(16-27)10-14-26/h2-6,15-16H,7-14H2,1H3.
What are the key properties of 4-[4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 366.47 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112936248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).