4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde

C16H18ClN5O2 — CID 112858305

IUPAC4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCOc1ccc(Cl)cc1Nc1cc(N2CCN(C=O)CC2)ncn1
InChIInChI=1S/C16H18ClN5O2/c1-24-14-3-2-12(17)8-13(14)20-15-9-16(19-10-18-15)22-6-4-21(11-23)5-7-22/h2-3,8-11H,4-7H2,1H3,(H,18,19,20)
InChIKeyIGCGOSRWUYQBAN-UHFFFAOYSA-N
MW347.81 g/mol
LogP2.16
Rot. Bonds5

About 4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde

4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112858305) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is 4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112858305
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCOc1ccc(Cl)cc1Nc1cc(N2CCN(C=O)CC2)ncn1
InChIInChI=1S/C16H18ClN5O2/c1-24-14-3-2-12(17)8-13(14)20-15-9-16(19-10-18-15)22-6-4-21(11-23)5-7-22/h2-3,8-11H,4-7H2,1H3,(H,18,19,20)
InChIKeyIGCGOSRWUYQBAN-UHFFFAOYSA-N
XLogP2.16
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914573
4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858270
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
4-[6-(5-chloro-2-methoxyanilino)pyridazine-3-carbonyl]piperazine-1-carbaldehyde
CID 109117020
2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112858368
N-(2,5-dimethoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 99968422
N-(2-methoxyphenyl)-6-morpholin-4-ylpyrimidin-4-amine
CID 112857120
N-(5-chloro-2-methylphenyl)-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112855741
N-(5-chloro-2-methoxyphenyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109254548
6-(4-formylpiperazin-1-yl)-N-(2-methoxy-5-methylphenyl)pyrimidine-4-carboxamide
CID 109345656

Frequently Asked Questions

What is the IUPAC name of 4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112858305) is 4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde is COc1ccc(Cl)cc1Nc1cc(N2CCN(C=O)CC2)ncn1.
What is the InChIKey of 4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is IGCGOSRWUYQBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c1-24-14-3-2-12(17)8-13(14)20-15-9-16(19-10-18-15)22-6-4-21(11-23)5-7-22/h2-3,8-11H,4-7H2,1H3,(H,18,19,20).
What are the key properties of 4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 347.81 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112858305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).