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

C14H21N5O2 — CID 109296322

IUPAC4-[2-(butylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCCCCNc1nccc(C(=O)N2CCN(C=O)CC2)n1
InChIInChI=1S/C14H21N5O2/c1-2-3-5-15-14-16-6-4-12(17-14)13(21)19-9-7-18(11-20)8-10-19/h4,6,11H,2-3,5,7-10H2,1H3,(H,15,16,17)
InChIKeyYXTZVCVIEXMOSW-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.60
Rot. Bonds6

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

4-[2-(butylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109296322) has the molecular formula C14H21N5O2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[2-(butylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(butylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID109296322
Molecular FormulaC14H21N5O2
Molecular Weight291.35 g/mol
Exact Mass291.17
IUPAC Name4-[2-(butylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCCCCNc1nccc(C(=O)N2CCN(C=O)CC2)n1
InChIInChI=1S/C14H21N5O2/c1-2-3-5-15-14-16-6-4-12(17-14)13(21)19-9-7-18(11-20)8-10-19/h4,6,11H,2-3,5,7-10H2,1H3,(H,15,16,17)
InChIKeyYXTZVCVIEXMOSW-UHFFFAOYSA-N
XLogP0.60
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(butylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109296370
4-[2-(2-morpholin-4-ylethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109301412
4-[2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302844
azepan-1-yl-[2-(propylamino)pyrimidin-4-yl]methanone
CID 109294810
piperidin-1-yl-[2-(propylamino)pyrimidin-4-yl]methanone
CID 109294729
4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302900
methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302944
[2-(butylamino)pyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109296398
4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302912
(4-ethylpiperazin-1-yl)-[2-(2-methoxyethylamino)pyrimidin-4-yl]methanone
CID 109299609
4-[2-(2-fluoroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302910
4-[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302903

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(butylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (CID 109296322) is 4-[2-(butylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(butylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(butylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is CCCCNc1nccc(C(=O)N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[2-(butylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is YXTZVCVIEXMOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-2-3-5-15-14-16-6-4-12(17-14)13(21)19-9-7-18(11-20)8-10-19/h4,6,11H,2-3,5,7-10H2,1H3,(H,15,16,17).
What are the key properties of 4-[2-(butylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[2-(butylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 291.35 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109296322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).