4-[(4-chloro-5-iodopyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole

C9H7ClIN3S — CID 66293677

IUPAC4-[(4-chloro-5-iodopyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(Cc2ncc(I)c(Cl)n2)cs1
InChIInChI=1S/C9H7ClIN3S/c1-5-13-6(4-15-5)2-8-12-3-7(11)9(10)14-8/h3-4H,2H2,1H3
InChIKeyKAQOCICJXDUDRM-UHFFFAOYSA-N
MW351.60 g/mol
LogP3.09
Rot. Bonds2

About 4-[(4-chloro-5-iodopyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole

4-[(4-chloro-5-iodopyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole (PubChem CID 66293677) has the molecular formula C9H7ClIN3S and a molecular weight of 351.60 g/mol. Its IUPAC name is 4-[(4-chloro-5-iodopyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[(4-chloro-5-iodopyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole
PubChem CID66293677
Molecular FormulaC9H7ClIN3S
Molecular Weight351.60 g/mol
Exact Mass350.91
IUPAC Name4-[(4-chloro-5-iodopyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(Cc2ncc(I)c(Cl)n2)cs1
InChIInChI=1S/C9H7ClIN3S/c1-5-13-6(4-15-5)2-8-12-3-7(11)9(10)14-8/h3-4H,2H2,1H3
InChIKeyKAQOCICJXDUDRM-UHFFFAOYSA-N
XLogP3.09
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.60
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-5-iodopyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[(4-chloro-5-iodopyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole (CID 66293677) is 4-[(4-chloro-5-iodopyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[(4-chloro-5-iodopyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[(4-chloro-5-iodopyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole is Cc1nc(Cc2ncc(I)c(Cl)n2)cs1.
What is the InChIKey of 4-[(4-chloro-5-iodopyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole?
The InChIKey is KAQOCICJXDUDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClIN3S/c1-5-13-6(4-15-5)2-8-12-3-7(11)9(10)14-8/h3-4H,2H2,1H3.
What are the key properties of 4-[(4-chloro-5-iodopyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole?
4-[(4-chloro-5-iodopyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole has a molecular weight of 351.60 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-5-iodopyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 66293677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).