4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

C16H23N5O2 — CID 109345763

IUPAC4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cc(N3CCCCCC3)ncn2)CC1
InChIInChI=1S/C16H23N5O2/c22-13-19-7-9-21(10-8-19)16(23)14-11-15(18-12-17-14)20-5-3-1-2-4-6-20/h11-13H,1-10H2
InChIKeyDOAVAMCXARLLRQ-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.77
Rot. Bonds3

About 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109345763) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID109345763
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cc(N3CCCCCC3)ncn2)CC1
InChIInChI=1S/C16H23N5O2/c22-13-19-7-9-21(10-8-19)16(23)14-11-15(18-12-17-14)20-5-3-1-2-4-6-20/h11-13H,1-10H2
InChIKeyDOAVAMCXARLLRQ-UHFFFAOYSA-N
XLogP0.77
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345734
4-[6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345747
(4-methylpiperazin-1-yl)-(6-piperidin-1-ylpyrimidin-4-yl)methanone
CID 109341569
azepan-1-yl-(6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 109343493
4-[6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345746
4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345744
1-[4-[6-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 109341019
ethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352856
azepan-1-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109352074
(6-piperidin-1-ylpyrimidin-4-yl)-(1,4-thiazepan-4-yl)methanone
CID 127265950
4-[6-(4-benzylpiperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 109345607
4-[5-(azepane-1-carbonyl)pyrazin-2-yl]piperazine-1-carbaldehyde
CID 109278935

Frequently Asked Questions

What is the IUPAC name of 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (CID 109345763) is 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)c2cc(N3CCCCCC3)ncn2)CC1.
What is the InChIKey of 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is DOAVAMCXARLLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c22-13-19-7-9-21(10-8-19)16(23)14-11-15(18-12-17-14)20-5-3-1-2-4-6-20/h11-13H,1-10H2.
What are the key properties of 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 317.39 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109345763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).