4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde

C17H21N5O3 — CID 112858317

IUPAC4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCOc1ccc(Nc2cc(N3CCN(C=O)CC3)ncn2)c(OC)c1
InChIInChI=1S/C17H21N5O3/c1-24-13-3-4-14(15(9-13)25-2)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)
InChIKeyUPOSPWRBRDHJMK-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.52
Rot. Bonds6

About 4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde

4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112858317) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112858317
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCOc1ccc(Nc2cc(N3CCN(C=O)CC3)ncn2)c(OC)c1
InChIInChI=1S/C17H21N5O3/c1-24-13-3-4-14(15(9-13)25-2)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)
InChIKeyUPOSPWRBRDHJMK-UHFFFAOYSA-N
XLogP1.52
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856463
4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858305
4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345811
N-(2,5-dimethoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 99968422
4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858270
N-(2,5-dimethoxyphenyl)-6-morpholin-4-ylpyrimidin-4-amine
CID 112857127
N-(2,4-dimethoxyphenyl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide
CID 109168975
4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858291
4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858278
2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112858368
N-(2-methoxyphenyl)-6-morpholin-4-ylpyrimidin-4-amine
CID 112857120
6-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine
CID 167955516

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112858317) is 4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde is COc1ccc(Nc2cc(N3CCN(C=O)CC3)ncn2)c(OC)c1.
What is the InChIKey of 4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is UPOSPWRBRDHJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-24-13-3-4-14(15(9-13)25-2)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-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 343.39 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112858317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).