4-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde

C16H18ClN5O — CID 112888512

IUPAC4-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ccnc(NCc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C16H18ClN5O/c17-14-3-1-13(2-4-14)11-19-16-18-6-5-15(20-16)22-9-7-21(12-23)8-10-22/h1-6,12H,7-11H2,(H,18,19,20)
InChIKeyOSYLVTZIGQMBOV-UHFFFAOYSA-N
MW331.81 g/mol
LogP2.02
Rot. Bonds5

About 4-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde

4-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112888512) has the molecular formula C16H18ClN5O and a molecular weight of 331.81 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112888512
Molecular FormulaC16H18ClN5O
Molecular Weight331.81 g/mol
Exact Mass331.12
IUPAC Name4-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ccnc(NCc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C16H18ClN5O/c17-14-3-1-13(2-4-14)11-19-16-18-6-5-15(20-16)22-9-7-21(12-23)8-10-22/h1-6,12H,7-11H2,(H,18,19,20)
InChIKeyOSYLVTZIGQMBOV-UHFFFAOYSA-N
XLogP2.02
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 52.02
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

4-[2-(benzylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888503
4-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888510
4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946493
N-[2-(4-chlorophenyl)ethyl]-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883847
4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888513
N-[(4-chlorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide
CID 109168916
4-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-2-amine
CID 166228948
4-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
CID 112891536
N-[(4-methylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112890443
N-[(4-chlorophenyl)methyl]-5-(4-formylpiperazin-1-yl)pyrazine-2-carboxamide
CID 109278887
4-(azepan-1-yl)-N-(pyridin-4-ylmethyl)pyrimidin-2-amine
CID 112893866
4-[2-(2-bromoanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888642

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112888512) is 4-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2ccnc(NCc3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 4-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is OSYLVTZIGQMBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O/c17-14-3-1-13(2-4-14)11-19-16-18-6-5-15(20-16)22-9-7-21(12-23)8-10-22/h1-6,12H,7-11H2,(H,18,19,20).
What are the key properties of 4-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 331.81 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112888512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).