4-(4,6-dimethoxypyrimidin-2-yl)piperazine-1-carbaldehyde

C11H16N4O3 — CID 4098512

IUPAC4-(4,6-dimethoxypyrimidin-2-yl)piperazine-1-carbaldehyde
SMILESCOc1cc(OC)nc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C11H16N4O3/c1-17-9-7-10(18-2)13-11(12-9)15-5-3-14(8-16)4-6-15/h7-8H,3-6H2,1-2H3
InChIKeyOBELXRQJWWLLMN-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.23
Rot. Bonds4

About 4-(4,6-dimethoxypyrimidin-2-yl)piperazine-1-carbaldehyde

4-(4,6-dimethoxypyrimidin-2-yl)piperazine-1-carbaldehyde (PubChem CID 4098512) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(4,6-dimethoxypyrimidin-2-yl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(4,6-dimethoxypyrimidin-2-yl)piperazine-1-carbaldehyde
PubChem CID4098512
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name4-(4,6-dimethoxypyrimidin-2-yl)piperazine-1-carbaldehyde
SMILESCOc1cc(OC)nc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C11H16N4O3/c1-17-9-7-10(18-2)13-11(12-9)15-5-3-14(8-16)4-6-15/h7-8H,3-6H2,1-2H3
InChIKeyOBELXRQJWWLLMN-UHFFFAOYSA-N
XLogP-0.23
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethoxypyrimidin-2-yl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(4,6-dimethoxypyrimidin-2-yl)piperazine-1-carbaldehyde (CID 4098512) is 4-(4,6-dimethoxypyrimidin-2-yl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(4,6-dimethoxypyrimidin-2-yl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(4,6-dimethoxypyrimidin-2-yl)piperazine-1-carbaldehyde is COc1cc(OC)nc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-(4,6-dimethoxypyrimidin-2-yl)piperazine-1-carbaldehyde?
The InChIKey is OBELXRQJWWLLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-17-9-7-10(18-2)13-11(12-9)15-5-3-14(8-16)4-6-15/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-(4,6-dimethoxypyrimidin-2-yl)piperazine-1-carbaldehyde?
4-(4,6-dimethoxypyrimidin-2-yl)piperazine-1-carbaldehyde has a molecular weight of 252.27 g/mol, XLogP of -0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethoxypyrimidin-2-yl)piperazine-1-carbaldehyde is sourced from PubChem (CID 4098512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).