4-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carbaldehyde

C21H28N6O — CID 112858244

IUPAC4-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1cccc(N2CCN(c3cc(N4CCN(C=O)CC4)ncn3)CC2)c1C
InChIInChI=1S/C21H28N6O/c1-17-4-3-5-19(18(17)2)25-10-12-27(13-11-25)21-14-20(22-15-23-21)26-8-6-24(16-28)7-9-26/h3-5,14-16H,6-13H2,1-2H3
InChIKeyIQZSNSLJNDRDER-UHFFFAOYSA-N
MW380.50 g/mol
LogP1.70
Rot. Bonds4

About 4-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carbaldehyde

4-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112858244) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 4-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112858244
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name4-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1cccc(N2CCN(c3cc(N4CCN(C=O)CC4)ncn3)CC2)c1C
InChIInChI=1S/C21H28N6O/c1-17-4-3-5-19(18(17)2)25-10-12-27(13-11-25)21-14-20(22-15-23-21)26-8-6-24(16-28)7-9-26/h3-5,14-16H,6-13H2,1-2H3
InChIKeyIQZSNSLJNDRDER-UHFFFAOYSA-N
XLogP1.70
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.70
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

1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192731
4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858270
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108944716
3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol
CID 91788147
4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbaldehyde
CID 112857021
4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]piperazine-1-carbaldehyde
CID 108995753
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 112860583
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109340442
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyethyl)pyrimidine-4-carboxamide
CID 109342971
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600565
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)pyrimidin-4-amine
CID 112856883
4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858278

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112858244) is 4-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carbaldehyde is Cc1cccc(N2CCN(c3cc(N4CCN(C=O)CC4)ncn3)CC2)c1C.
What is the InChIKey of 4-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is IQZSNSLJNDRDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-17-4-3-5-19(18(17)2)25-10-12-27(13-11-25)21-14-20(22-15-23-21)26-8-6-24(16-28)7-9-26/h3-5,14-16H,6-13H2,1-2H3.
What are the key properties of 4-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 380.50 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112858244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).