4-[(4-chloro-5-iodo-6-propan-2-ylpyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole

C12H13ClIN3S — CID 66294245

IUPAC4-[(4-chloro-5-iodo-6-propan-2-ylpyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(Cc2nc(Cl)c(I)c(C(C)C)n2)cs1
InChIInChI=1S/C12H13ClIN3S/c1-6(2)11-10(14)12(13)17-9(16-11)4-8-5-18-7(3)15-8/h5-6H,4H2,1-3H3
InChIKeyLTEPUFHUJGKSBJ-UHFFFAOYSA-N
MW393.68 g/mol
LogP4.21
Rot. Bonds3

About 4-[(4-chloro-5-iodo-6-propan-2-ylpyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole

4-[(4-chloro-5-iodo-6-propan-2-ylpyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole (PubChem CID 66294245) has the molecular formula C12H13ClIN3S and a molecular weight of 393.68 g/mol. Its IUPAC name is 4-[(4-chloro-5-iodo-6-propan-2-ylpyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[(4-chloro-5-iodo-6-propan-2-ylpyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole
PubChem CID66294245
Molecular FormulaC12H13ClIN3S
Molecular Weight393.68 g/mol
Exact Mass392.96
IUPAC Name4-[(4-chloro-5-iodo-6-propan-2-ylpyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(Cc2nc(Cl)c(I)c(C(C)C)n2)cs1
InChIInChI=1S/C12H13ClIN3S/c1-6(2)11-10(14)12(13)17-9(16-11)4-8-5-18-7(3)15-8/h5-6H,4H2,1-3H3
InChIKeyLTEPUFHUJGKSBJ-UHFFFAOYSA-N
XLogP4.21
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.68
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]methyl]-2-methyl-1,3-thiazole
CID 66292433
4-[(4-chloro-5-iodo-6-phenylpyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole
CID 66292710
4-[(4-chloro-5-iodopyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole
CID 66293677
5-iodo-6-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine
CID 66307490
4-chloro-5,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidine
CID 62800354
4-chloro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidine
CID 55119649
3-[4,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-5-yl]-2-methylpropan-1-amine
CID 65294046
4-chloro-5-iodo-2-[(4-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidine
CID 66292619
6-tert-butyl-5-iodo-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine
CID 66307028
5-iodo-6-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine
CID 66301993
4-chloro-2-(2-ethoxyethyl)-5-iodo-6-propan-2-ylpyrimidine
CID 106815017
N-(2-methylpropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine
CID 65267638

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-5-iodo-6-propan-2-ylpyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[(4-chloro-5-iodo-6-propan-2-ylpyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole (CID 66294245) is 4-[(4-chloro-5-iodo-6-propan-2-ylpyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[(4-chloro-5-iodo-6-propan-2-ylpyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[(4-chloro-5-iodo-6-propan-2-ylpyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole is Cc1nc(Cc2nc(Cl)c(I)c(C(C)C)n2)cs1.
What is the InChIKey of 4-[(4-chloro-5-iodo-6-propan-2-ylpyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole?
The InChIKey is LTEPUFHUJGKSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClIN3S/c1-6(2)11-10(14)12(13)17-9(16-11)4-8-5-18-7(3)15-8/h5-6H,4H2,1-3H3.
What are the key properties of 4-[(4-chloro-5-iodo-6-propan-2-ylpyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole?
4-[(4-chloro-5-iodo-6-propan-2-ylpyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole has a molecular weight of 393.68 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-5-iodo-6-propan-2-ylpyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 66294245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).