3-[(5-chlorothiadiazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one

C8H6ClIN4OS — CID 66340270

IUPAC3-[(5-chlorothiadiazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1nnsc1Cl
InChIInChI=1S/C8H6ClIN4OS/c1-4-11-2-5(10)8(15)14(4)3-6-7(9)16-13-12-6/h2H,3H2,1H3
InChIKeyHPRCGQVXCCWGTB-UHFFFAOYSA-N
MW368.59 g/mol
LogP1.71
Rot. Bonds2

About 3-[(5-chlorothiadiazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one

3-[(5-chlorothiadiazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66340270) has the molecular formula C8H6ClIN4OS and a molecular weight of 368.59 g/mol. Its IUPAC name is 3-[(5-chlorothiadiazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-chlorothiadiazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66340270
Molecular FormulaC8H6ClIN4OS
Molecular Weight368.59 g/mol
Exact Mass367.90
IUPAC Name3-[(5-chlorothiadiazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1nnsc1Cl
InChIInChI=1S/C8H6ClIN4OS/c1-4-11-2-5(10)8(15)14(4)3-6-7(9)16-13-12-6/h2H,3H2,1H3
InChIKeyHPRCGQVXCCWGTB-UHFFFAOYSA-N
XLogP1.71
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one (CID 66340270) is 3-[(5-chlorothiadiazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(5-chlorothiadiazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(5-chlorothiadiazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1Cc1nnsc1Cl.
What is the InChIKey of 3-[(5-chlorothiadiazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is HPRCGQVXCCWGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClIN4OS/c1-4-11-2-5(10)8(15)14(4)3-6-7(9)16-13-12-6/h2H,3H2,1H3.
What are the key properties of 3-[(5-chlorothiadiazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
3-[(5-chlorothiadiazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 368.59 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiadiazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66340270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).