4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

C21H26N6O2 — CID 109345744

IUPAC4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCc1cccc(N2CCN(c3cc(C(=O)N4CCN(C=O)CC4)ncn3)CC2)c1
InChIInChI=1S/C21H26N6O2/c1-17-3-2-4-18(13-17)25-9-11-26(12-10-25)20-14-19(22-15-23-20)21(29)27-7-5-24(16-28)6-8-27/h2-4,13-16H,5-12H2,1H3
InChIKeyDPIGPHBWBLOAMD-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.03
Rot. Bonds4

About 4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109345744) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID109345744
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCc1cccc(N2CCN(c3cc(C(=O)N4CCN(C=O)CC4)ncn3)CC2)c1
InChIInChI=1S/C21H26N6O2/c1-17-3-2-4-18(13-17)25-9-11-26(12-10-25)20-14-19(22-15-23-20)21(29)27-7-5-24(16-28)6-8-27/h2-4,13-16H,5-12H2,1H3
InChIKeyDPIGPHBWBLOAMD-UHFFFAOYSA-N
XLogP1.03
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.03
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-[6-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345734
azepan-1-yl-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methanone
CID 109352915
4-[6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345747
(6-methoxypyrimidin-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 121167441
4-[4-(3-methylphenyl)piperazine-1-carbonyl]piperazine-1-carbaldehyde
CID 108988584
4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345763
4-[6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345746
4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108961055
[4-(3-chlorophenyl)piperazin-1-yl]-(6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 91816383
azepan-1-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109352074
4-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde
CID 109208886
[4-(3-chlorophenyl)piperazin-1-yl]-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]methanone
CID 109342192

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (CID 109345744) is 4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is Cc1cccc(N2CCN(c3cc(C(=O)N4CCN(C=O)CC4)ncn3)CC2)c1.
What is the InChIKey of 4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is DPIGPHBWBLOAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-17-3-2-4-18(13-17)25-9-11-26(12-10-25)20-14-19(22-15-23-20)21(29)27-7-5-24(16-28)6-8-27/h2-4,13-16H,5-12H2,1H3.
What are the key properties of 4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 394.48 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109345744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).