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

C15H16BrN5O — CID 112888642

IUPAC4-[2-(2-bromoanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ccnc(Nc3ccccc3Br)n2)CC1
InChIInChI=1S/C15H16BrN5O/c16-12-3-1-2-4-13(12)18-15-17-6-5-14(19-15)21-9-7-20(11-22)8-10-21/h1-6,11H,7-10H2,(H,17,18,19)
InChIKeyYPWDHKPJVFAUIJ-UHFFFAOYSA-N
MW362.23 g/mol
LogP2.26
Rot. Bonds4

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

4-[2-(2-bromoanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112888642) has the molecular formula C15H16BrN5O and a molecular weight of 362.23 g/mol. Its IUPAC name is 4-[2-(2-bromoanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(2-bromoanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112888642
Molecular FormulaC15H16BrN5O
Molecular Weight362.23 g/mol
Exact Mass361.05
IUPAC Name4-[2-(2-bromoanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ccnc(Nc3ccccc3Br)n2)CC1
InChIInChI=1S/C15H16BrN5O/c16-12-3-1-2-4-13(12)18-15-17-6-5-14(19-15)21-9-7-20(11-22)8-10-21/h1-6,11H,7-10H2,(H,17,18,19)
InChIKeyYPWDHKPJVFAUIJ-UHFFFAOYSA-N
XLogP2.26
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 52.26
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-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888570
N-(2-bromophenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884584
4-[2-(benzylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888503
4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888637
methyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112888629
N-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898936
4-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888510
4-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888512
1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888867
4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888513
N-(2-tert-butylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112887993
4-[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914538

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromoanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(2-bromoanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112888642) is 4-[2-(2-bromoanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(2-bromoanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(2-bromoanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2ccnc(Nc3ccccc3Br)n2)CC1.
What is the InChIKey of 4-[2-(2-bromoanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is YPWDHKPJVFAUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O/c16-12-3-1-2-4-13(12)18-15-17-6-5-14(19-15)21-9-7-20(11-22)8-10-21/h1-6,11H,7-10H2,(H,17,18,19).
What are the key properties of 4-[2-(2-bromoanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-(2-bromoanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 362.23 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromoanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112888642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).