4-[2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

C16H18N6O2 — CID 109302844

IUPAC4-[2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2ccnc(NCc3ccncc3)n2)CC1
InChIInChI=1S/C16H18N6O2/c23-12-21-7-9-22(10-8-21)15(24)14-3-6-18-16(20-14)19-11-13-1-4-17-5-2-13/h1-6,12H,7-11H2,(H,18,19,20)
InChIKeyUYHVOKJFCDFNPC-UHFFFAOYSA-N
MW326.36 g/mol
LogP0.40
Rot. Bonds5

About 4-[2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

4-[2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109302844) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-[2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID109302844
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name4-[2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2ccnc(NCc3ccncc3)n2)CC1
InChIInChI=1S/C16H18N6O2/c23-12-21-7-9-22(10-8-21)15(24)14-3-6-18-16(20-14)19-11-13-1-4-17-5-2-13/h1-6,12H,7-11H2,(H,18,19,20)
InChIKeyUYHVOKJFCDFNPC-UHFFFAOYSA-N
XLogP0.40
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.40
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-ethylpiperazin-1-yl)-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]methanone
CID 109302541
4-[2-(butylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109296322
4-[2-(2-morpholin-4-ylethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109301412
4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302900
4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302912
4-[2-(2-fluoroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302910
ethyl 4-[2-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109304473
3,4-dihydro-2H-quinolin-1-yl-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]methanone
CID 109307503
(4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone
CID 109307181
[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109304475
methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302944
4-[2-(2,4-difluoroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302958

Frequently Asked Questions

What is the IUPAC name of 4-[2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (CID 109302844) is 4-[2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)c2ccnc(NCc3ccncc3)n2)CC1.
What is the InChIKey of 4-[2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is UYHVOKJFCDFNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c23-12-21-7-9-22(10-8-21)15(24)14-3-6-18-16(20-14)19-11-13-1-4-17-5-2-13/h1-6,12H,7-11H2,(H,18,19,20).
What are the key properties of 4-[2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 326.36 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109302844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).