2,4,6-trimethoxypyrimidine-5-carbaldehyde

C8H10N2O4 — CID 11229376

IUPAC2,4,6-trimethoxypyrimidine-5-carbaldehyde
SMILESCOc1nc(OC)c(C=O)c(OC)n1
InChIInChI=1S/C8H10N2O4/c1-12-6-5(4-11)7(13-2)10-8(9-6)14-3/h4H,1-3H3
InChIKeyDHIFNZLPRSJXST-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.31
Rot. Bonds4

About 2,4,6-trimethoxypyrimidine-5-carbaldehyde

2,4,6-trimethoxypyrimidine-5-carbaldehyde (PubChem CID 11229376) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2,4,6-trimethoxypyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2,4,6-trimethoxypyrimidine-5-carbaldehyde
PubChem CID11229376
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name2,4,6-trimethoxypyrimidine-5-carbaldehyde
SMILESCOc1nc(OC)c(C=O)c(OC)n1
InChIInChI=1S/C8H10N2O4/c1-12-6-5(4-11)7(13-2)10-8(9-6)14-3/h4H,1-3H3
InChIKeyDHIFNZLPRSJXST-UHFFFAOYSA-N
XLogP0.31
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.31
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 2,4,6-trimethoxypyrimidine-5-carbaldehyde?
The IUPAC name of 2,4,6-trimethoxypyrimidine-5-carbaldehyde (CID 11229376) is 2,4,6-trimethoxypyrimidine-5-carbaldehyde.
What is the SMILES notation for 2,4,6-trimethoxypyrimidine-5-carbaldehyde?
The canonical SMILES for 2,4,6-trimethoxypyrimidine-5-carbaldehyde is COc1nc(OC)c(C=O)c(OC)n1.
What is the InChIKey of 2,4,6-trimethoxypyrimidine-5-carbaldehyde?
The InChIKey is DHIFNZLPRSJXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-12-6-5(4-11)7(13-2)10-8(9-6)14-3/h4H,1-3H3.
What are the key properties of 2,4,6-trimethoxypyrimidine-5-carbaldehyde?
2,4,6-trimethoxypyrimidine-5-carbaldehyde has a molecular weight of 198.18 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethoxypyrimidine-5-carbaldehyde is sourced from PubChem (CID 11229376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).