4-chloro-6-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carbaldehyde

C9H6ClN3OS — CID 79820062

IUPAC4-chloro-6-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1Cc1nccs1
InChIInChI=1S/C9H6ClN3OS/c10-9-6(4-14)7(12-5-13-9)3-8-11-1-2-15-8/h1-2,4-5H,3H2
InChIKeyCVIOMAVHJFVVCN-UHFFFAOYSA-N
MW239.69 g/mol
LogP1.99
Rot. Bonds3

About 4-chloro-6-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carbaldehyde

4-chloro-6-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carbaldehyde (PubChem CID 79820062) has the molecular formula C9H6ClN3OS and a molecular weight of 239.69 g/mol. Its IUPAC name is 4-chloro-6-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carbaldehyde
PubChem CID79820062
Molecular FormulaC9H6ClN3OS
Molecular Weight239.69 g/mol
Exact Mass238.99
IUPAC Name4-chloro-6-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1Cc1nccs1
InChIInChI=1S/C9H6ClN3OS/c10-9-6(4-14)7(12-5-13-9)3-8-11-1-2-15-8/h1-2,4-5H,3H2
InChIKeyCVIOMAVHJFVVCN-UHFFFAOYSA-N
XLogP1.99
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.69
LogP ≤ 51.99
H-Bond Donors ≤ 50
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-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carbaldehyde (CID 79820062) is 4-chloro-6-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1Cc1nccs1.
What is the InChIKey of 4-chloro-6-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carbaldehyde?
The InChIKey is CVIOMAVHJFVVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3OS/c10-9-6(4-14)7(12-5-13-9)3-8-11-1-2-15-8/h1-2,4-5H,3H2.
What are the key properties of 4-chloro-6-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carbaldehyde?
4-chloro-6-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carbaldehyde has a molecular weight of 239.69 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 79820062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).