4-[6-[benzyl(methyl)amino]pyrimidin-4-yl]piperazine-1-carbaldehyde

C17H21N5O — CID 112858208

IUPAC4-[6-[benzyl(methyl)amino]pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCN(Cc1ccccc1)c1cc(N2CCN(C=O)CC2)ncn1
InChIInChI=1S/C17H21N5O/c1-20(12-15-5-3-2-4-6-15)16-11-17(19-13-18-16)22-9-7-21(14-23)8-10-22/h2-6,11,13-14H,7-10,12H2,1H3
InChIKeyUHPKKMGJAAQAOS-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.39
Rot. Bonds5

About 4-[6-[benzyl(methyl)amino]pyrimidin-4-yl]piperazine-1-carbaldehyde

4-[6-[benzyl(methyl)amino]pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112858208) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[6-[benzyl(methyl)amino]pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-[benzyl(methyl)amino]pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112858208
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name4-[6-[benzyl(methyl)amino]pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCN(Cc1ccccc1)c1cc(N2CCN(C=O)CC2)ncn1
InChIInChI=1S/C17H21N5O/c1-20(12-15-5-3-2-4-6-15)16-11-17(19-13-18-16)22-9-7-21(14-23)8-10-22/h2-6,11,13-14H,7-10,12H2,1H3
InChIKeyUHPKKMGJAAQAOS-UHFFFAOYSA-N
XLogP1.39
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine
CID 112859436
4-[6-(diethylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858251
N-benzyl-6-(2,3-dihydroindol-1-yl)-N-methylpyrimidin-4-amine
CID 112859475
N-benzyl-N-ethyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112855661
4-[3-[benzyl(methyl)amino]-4-(dimethylamino)phenyl]piperazine-1-carbaldehyde
CID 175268873
6-(5-amino-3-methylpyrazol-1-yl)-N-benzyl-N-methylpyrimidin-4-amine
CID 100640999
N-methyl-6-(4-phenylpiperazin-1-yl)-N-(2-pyridin-4-ylethyl)pyrimidin-4-amine
CID 112861788
6-(4-benzylpiperazin-1-yl)-N,N-diethylpyrimidin-4-amine
CID 112862165
N-benzyl-N,2-dimethyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112872203
4-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858250
4-[[methyl-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 133489434
4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbaldehyde
CID 112857021

Frequently Asked Questions

What is the IUPAC name of 4-[6-[benzyl(methyl)amino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-[benzyl(methyl)amino]pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112858208) is 4-[6-[benzyl(methyl)amino]pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-[benzyl(methyl)amino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-[benzyl(methyl)amino]pyrimidin-4-yl]piperazine-1-carbaldehyde is CN(Cc1ccccc1)c1cc(N2CCN(C=O)CC2)ncn1.
What is the InChIKey of 4-[6-[benzyl(methyl)amino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is UHPKKMGJAAQAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-20(12-15-5-3-2-4-6-15)16-11-17(19-13-18-16)22-9-7-21(14-23)8-10-22/h2-6,11,13-14H,7-10,12H2,1H3.
What are the key properties of 4-[6-[benzyl(methyl)amino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[6-[benzyl(methyl)amino]pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 311.39 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[benzyl(methyl)amino]pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112858208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).