4-chloro-6-(oxolan-3-ylamino)pyrimidine-5-carbaldehyde

C9H10ClN3O2 — CID 80714100

IUPAC4-chloro-6-(oxolan-3-ylamino)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NC1CCOC1
InChIInChI=1S/C9H10ClN3O2/c10-8-7(3-14)9(12-5-11-8)13-6-1-2-15-4-6/h3,5-6H,1-2,4H2,(H,11,12,13)
InChIKeyZLTBDUYCQYCHKA-UHFFFAOYSA-N
MW227.65 g/mol
LogP1.14
Rot. Bonds3

About 4-chloro-6-(oxolan-3-ylamino)pyrimidine-5-carbaldehyde

4-chloro-6-(oxolan-3-ylamino)pyrimidine-5-carbaldehyde (PubChem CID 80714100) has the molecular formula C9H10ClN3O2 and a molecular weight of 227.65 g/mol. Its IUPAC name is 4-chloro-6-(oxolan-3-ylamino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(oxolan-3-ylamino)pyrimidine-5-carbaldehyde
PubChem CID80714100
Molecular FormulaC9H10ClN3O2
Molecular Weight227.65 g/mol
Exact Mass227.05
IUPAC Name4-chloro-6-(oxolan-3-ylamino)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NC1CCOC1
InChIInChI=1S/C9H10ClN3O2/c10-8-7(3-14)9(12-5-11-8)13-6-1-2-15-4-6/h3,5-6H,1-2,4H2,(H,11,12,13)
InChIKeyZLTBDUYCQYCHKA-UHFFFAOYSA-N
XLogP1.14
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-6-(oxolan-3-ylamino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(oxolan-3-ylamino)pyrimidine-5-carbaldehyde (CID 80714100) is 4-chloro-6-(oxolan-3-ylamino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(oxolan-3-ylamino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(oxolan-3-ylamino)pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1NC1CCOC1.
What is the InChIKey of 4-chloro-6-(oxolan-3-ylamino)pyrimidine-5-carbaldehyde?
The InChIKey is ZLTBDUYCQYCHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2/c10-8-7(3-14)9(12-5-11-8)13-6-1-2-15-4-6/h3,5-6H,1-2,4H2,(H,11,12,13).
What are the key properties of 4-chloro-6-(oxolan-3-ylamino)pyrimidine-5-carbaldehyde?
4-chloro-6-(oxolan-3-ylamino)pyrimidine-5-carbaldehyde has a molecular weight of 227.65 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(oxolan-3-ylamino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 80714100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).