4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

C18H21N5O4 — CID 109345811

IUPAC4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(Nc2cc(C(=O)N3CCN(C=O)CC3)ncn2)c(OC)c1
InChIInChI=1S/C18H21N5O4/c1-26-13-3-4-14(16(9-13)27-2)21-17-10-15(19-11-20-17)18(25)23-7-5-22(12-24)6-8-23/h3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)
InChIKeyHVBNKCIOHDFCFK-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.15
Rot. Bonds6

About 4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109345811) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID109345811
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(Nc2cc(C(=O)N3CCN(C=O)CC3)ncn2)c(OC)c1
InChIInChI=1S/C18H21N5O4/c1-26-13-3-4-14(16(9-13)27-2)21-17-10-15(19-11-20-17)18(25)23-7-5-22(12-24)6-8-23/h3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)
InChIKeyHVBNKCIOHDFCFK-UHFFFAOYSA-N
XLogP1.15
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.15
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

4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858317
methyl 3-[[6-(4-formylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345821
4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345787
6-(2,4-dimethoxyanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355840
1-[4-[6-(2-methoxy-5-methylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109346083
[6-(4-chloro-2,5-dimethoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345235
4-[5-(2-methoxyanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
CID 109278823
N-(2,4-dimethoxyphenyl)-2-(4-formylpiperazin-1-yl)-2-oxoacetamide
CID 108523927
4-[6-(2-chloro-4,6-dimethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345798
[6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345181
6-(2,4-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109351869
4-[6-(5-chloro-2-methoxyanilino)pyridazine-3-carbonyl]piperazine-1-carbaldehyde
CID 109117020

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (CID 109345811) is 4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is COc1ccc(Nc2cc(C(=O)N3CCN(C=O)CC3)ncn2)c(OC)c1.
What is the InChIKey of 4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is HVBNKCIOHDFCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-26-13-3-4-14(16(9-13)27-2)21-17-10-15(19-11-20-17)18(25)23-7-5-22(12-24)6-8-23/h3-4,9-12H,5-8H2,1-2H3,(H,19,20,21).
What are the key properties of 4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 371.40 g/mol, XLogP of 1.15, 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)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109345811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).