2-chloro-4-methoxypyrimidine-5-carbaldehyde

C6H5ClN2O2 — CID 15147553

IUPAC2-chloro-4-methoxypyrimidine-5-carbaldehyde
SMILESCOc1nc(Cl)ncc1C=O
InChIInChI=1S/C6H5ClN2O2/c1-11-5-4(3-10)2-8-6(7)9-5/h2-3H,1H3
InChIKeyYIDYNUCZEYQUKV-UHFFFAOYSA-N
MW172.57 g/mol
LogP0.95
Rot. Bonds2

About 2-chloro-4-methoxypyrimidine-5-carbaldehyde

2-chloro-4-methoxypyrimidine-5-carbaldehyde (PubChem CID 15147553) has the molecular formula C6H5ClN2O2 and a molecular weight of 172.57 g/mol. Its IUPAC name is 2-chloro-4-methoxypyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-chloro-4-methoxypyrimidine-5-carbaldehyde
PubChem CID15147553
Molecular FormulaC6H5ClN2O2
Molecular Weight172.57 g/mol
Exact Mass172.00
IUPAC Name2-chloro-4-methoxypyrimidine-5-carbaldehyde
SMILESCOc1nc(Cl)ncc1C=O
InChIInChI=1S/C6H5ClN2O2/c1-11-5-4(3-10)2-8-6(7)9-5/h2-3H,1H3
InChIKeyYIDYNUCZEYQUKV-UHFFFAOYSA-N
XLogP0.95
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.57
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-4-methoxypyrimidine-5-carbaldehyde?
The IUPAC name of 2-chloro-4-methoxypyrimidine-5-carbaldehyde (CID 15147553) is 2-chloro-4-methoxypyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-chloro-4-methoxypyrimidine-5-carbaldehyde?
The canonical SMILES for 2-chloro-4-methoxypyrimidine-5-carbaldehyde is COc1nc(Cl)ncc1C=O.
What is the InChIKey of 2-chloro-4-methoxypyrimidine-5-carbaldehyde?
The InChIKey is YIDYNUCZEYQUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O2/c1-11-5-4(3-10)2-8-6(7)9-5/h2-3H,1H3.
What are the key properties of 2-chloro-4-methoxypyrimidine-5-carbaldehyde?
2-chloro-4-methoxypyrimidine-5-carbaldehyde has a molecular weight of 172.57 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxypyrimidine-5-carbaldehyde is sourced from PubChem (CID 15147553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).