2-chloro-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide

C14H11ClN4O2S — CID 24822437

IUPAC2-chloro-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
SMILESCc1ccc(-c2nc(NC(=O)CCl)cc(-c3nccs3)n2)o1
InChIInChI=1S/C14H11ClN4O2S/c1-8-2-3-10(21-8)13-17-9(14-16-4-5-22-14)6-11(19-13)18-12(20)7-15/h2-6H,7H2,1H3,(H,17,18,19,20)
InChIKeyVRERKECNUNRLLB-UHFFFAOYSA-N
MW334.79 g/mol
LogP3.35
Rot. Bonds4

About 2-chloro-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide

2-chloro-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide (PubChem CID 24822437) has the molecular formula C14H11ClN4O2S and a molecular weight of 334.79 g/mol. Its IUPAC name is 2-chloro-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
PubChem CID24822437
Molecular FormulaC14H11ClN4O2S
Molecular Weight334.79 g/mol
Exact Mass334.03
IUPAC Name2-chloro-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
SMILESCc1ccc(-c2nc(NC(=O)CCl)cc(-c3nccs3)n2)o1
InChIInChI=1S/C14H11ClN4O2S/c1-8-2-3-10(21-8)13-17-9(14-16-4-5-22-14)6-11(19-13)18-12(20)7-15/h2-6H,7H2,1H3,(H,17,18,19,20)
InChIKeyVRERKECNUNRLLB-UHFFFAOYSA-N
XLogP3.35
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.79
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide?
The IUPAC name of 2-chloro-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide (CID 24822437) is 2-chloro-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-chloro-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide is Cc1ccc(-c2nc(NC(=O)CCl)cc(-c3nccs3)n2)o1.
What is the InChIKey of 2-chloro-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide?
The InChIKey is VRERKECNUNRLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2S/c1-8-2-3-10(21-8)13-17-9(14-16-4-5-22-14)6-11(19-13)18-12(20)7-15/h2-6H,7H2,1H3,(H,17,18,19,20).
What are the key properties of 2-chloro-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide?
2-chloro-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide has a molecular weight of 334.79 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide is sourced from PubChem (CID 24822437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).