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

C16H19N5O — CID 112888503

IUPAC4-[2-(benzylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ccnc(NCc3ccccc3)n2)CC1
InChIInChI=1S/C16H19N5O/c22-13-20-8-10-21(11-9-20)15-6-7-17-16(19-15)18-12-14-4-2-1-3-5-14/h1-7,13H,8-12H2,(H,17,18,19)
InChIKeyJUTJHMHJMLEIOY-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.37
Rot. Bonds5

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

4-[2-(benzylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112888503) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[2-(benzylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(benzylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112888503
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name4-[2-(benzylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ccnc(NCc3ccccc3)n2)CC1
InChIInChI=1S/C16H19N5O/c22-13-20-8-10-21(11-9-20)15-6-7-17-16(19-15)18-12-14-4-2-1-3-5-14/h1-7,13H,8-12H2,(H,17,18,19)
InChIKeyJUTJHMHJMLEIOY-UHFFFAOYSA-N
XLogP1.37
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.37
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-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888512
4-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888510
4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888513
4-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
CID 112891536
4-[2-(2-bromoanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888642
N-[(4-methylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112890443
4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888570
4-(azepan-1-yl)-N-(pyridin-4-ylmethyl)pyrimidin-2-amine
CID 112893866
4-morpholin-4-yl-N-(2-phenylethyl)pyrimidin-2-amine
CID 112886384
4-morpholin-4-yl-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 112886382
N-(pyridin-2-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112893321
4-(4-benzylpiperazin-1-yl)-N-propylpyrimidin-2-amine
CID 112881929

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(benzylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112888503) is 4-[2-(benzylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(benzylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(benzylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2ccnc(NCc3ccccc3)n2)CC1.
What is the InChIKey of 4-[2-(benzylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is JUTJHMHJMLEIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c22-13-20-8-10-21(11-9-20)15-6-7-17-16(19-15)18-12-14-4-2-1-3-5-14/h1-7,13H,8-12H2,(H,17,18,19).
What are the key properties of 4-[2-(benzylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-(benzylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 297.36 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112888503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).