1,2-thiazol-5-ylmethyl pyrimidine-4-carboxylate

C9H7N3O2S — CID 142851216

IUPAC1,2-thiazol-5-ylmethyl pyrimidine-4-carboxylate
SMILESO=C(OCc1ccns1)c1ccncn1
InChIInChI=1S/C9H7N3O2S/c13-9(8-2-3-10-6-11-8)14-5-7-1-4-12-15-7/h1-4,6H,5H2
InChIKeyQJHNBRVZBKWARK-UHFFFAOYSA-N
MW221.24 g/mol
LogP1.29
Rot. Bonds3

About 1,2-thiazol-5-ylmethyl pyrimidine-4-carboxylate

1,2-thiazol-5-ylmethyl pyrimidine-4-carboxylate (PubChem CID 142851216) has the molecular formula C9H7N3O2S and a molecular weight of 221.24 g/mol. Its IUPAC name is 1,2-thiazol-5-ylmethyl pyrimidine-4-carboxylate.

Molecular Properties

Compound Name1,2-thiazol-5-ylmethyl pyrimidine-4-carboxylate
PubChem CID142851216
Molecular FormulaC9H7N3O2S
Molecular Weight221.24 g/mol
Exact Mass221.03
IUPAC Name1,2-thiazol-5-ylmethyl pyrimidine-4-carboxylate
SMILESO=C(OCc1ccns1)c1ccncn1
InChIInChI=1S/C9H7N3O2S/c13-9(8-2-3-10-6-11-8)14-5-7-1-4-12-15-7/h1-4,6H,5H2
InChIKeyQJHNBRVZBKWARK-UHFFFAOYSA-N
XLogP1.29
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,2-thiazol-5-ylmethyl pyrimidine-4-carboxylate?
The IUPAC name of 1,2-thiazol-5-ylmethyl pyrimidine-4-carboxylate (CID 142851216) is 1,2-thiazol-5-ylmethyl pyrimidine-4-carboxylate.
What is the SMILES notation for 1,2-thiazol-5-ylmethyl pyrimidine-4-carboxylate?
The canonical SMILES for 1,2-thiazol-5-ylmethyl pyrimidine-4-carboxylate is O=C(OCc1ccns1)c1ccncn1.
What is the InChIKey of 1,2-thiazol-5-ylmethyl pyrimidine-4-carboxylate?
The InChIKey is QJHNBRVZBKWARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S/c13-9(8-2-3-10-6-11-8)14-5-7-1-4-12-15-7/h1-4,6H,5H2.
What are the key properties of 1,2-thiazol-5-ylmethyl pyrimidine-4-carboxylate?
1,2-thiazol-5-ylmethyl pyrimidine-4-carboxylate has a molecular weight of 221.24 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-thiazol-5-ylmethyl pyrimidine-4-carboxylate is sourced from PubChem (CID 142851216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).