4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde

C17H21N5O — CID 112858278

IUPAC4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1ccc(Nc2cc(N3CCN(C=O)CC3)ncn2)cc1C
InChIInChI=1S/C17H21N5O/c1-13-3-4-15(9-14(13)2)20-16-10-17(19-11-18-16)22-7-5-21(12-23)6-8-22/h3-4,9-12H,5-8H2,1-2H3,(H,18,19,20)
InChIKeyGAHAQFQCDIYXOL-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.12
Rot. Bonds4

About 4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde

4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112858278) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112858278
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1ccc(Nc2cc(N3CCN(C=O)CC3)ncn2)cc1C
InChIInChI=1S/C17H21N5O/c1-13-3-4-15(9-14(13)2)20-16-10-17(19-11-18-16)22-7-5-21(12-23)6-8-22/h3-4,9-12H,5-8H2,1-2H3,(H,18,19,20)
InChIKeyGAHAQFQCDIYXOL-UHFFFAOYSA-N
XLogP2.12
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.12
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

1-[4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858450
4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858270
4-[6-(3-fluoroanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858341
N-(3,4-dimethylphenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109345622
1-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192759
N-(4-chloro-3-methylphenyl)-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 122282462
4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858317
4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858305
4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858291
2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112858368
N-(4-methylphenyl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112862245
4-[6-(2-methoxyethylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112856656

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112858278) is 4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde is Cc1ccc(Nc2cc(N3CCN(C=O)CC3)ncn2)cc1C.
What is the InChIKey of 4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is GAHAQFQCDIYXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-13-3-4-15(9-14(13)2)20-16-10-17(19-11-18-16)22-7-5-21(12-23)6-8-22/h3-4,9-12H,5-8H2,1-2H3,(H,18,19,20).
What are the key properties of 4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 311.39 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112858278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).