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

C12H18N4O3 — CID 4620763

IUPAC4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbaldehyde
SMILESCOc1cc(OC)nc(CN2CCN(C=O)CC2)n1
InChIInChI=1S/C12H18N4O3/c1-18-11-7-12(19-2)14-10(13-11)8-15-3-5-16(9-17)6-4-15/h7,9H,3-6,8H2,1-2H3
InChIKeyATOIOYGUQREOJN-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.23
Rot. Bonds5

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

4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbaldehyde (PubChem CID 4620763) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbaldehyde
PubChem CID4620763
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbaldehyde
SMILESCOc1cc(OC)nc(CN2CCN(C=O)CC2)n1
InChIInChI=1S/C12H18N4O3/c1-18-11-7-12(19-2)14-10(13-11)8-15-3-5-16(9-17)6-4-15/h7,9H,3-6,8H2,1-2H3
InChIKeyATOIOYGUQREOJN-UHFFFAOYSA-N
XLogP-0.23
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
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)methyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbaldehyde (CID 4620763) is 4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbaldehyde is COc1cc(OC)nc(CN2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbaldehyde?
The InChIKey is ATOIOYGUQREOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-18-11-7-12(19-2)14-10(13-11)8-15-3-5-16(9-17)6-4-15/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbaldehyde?
4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbaldehyde has a molecular weight of 266.30 g/mol, XLogP of -0.23, 5 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)methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 4620763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).