4-tert-butyl-5-iodo-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one

C12H14IN3OS — CID 137016841

IUPAC4-tert-butyl-5-iodo-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one
SMILESCc1csc(-c2nc(C(C)(C)C)c(I)c(=O)[nH]2)n1
InChIInChI=1S/C12H14IN3OS/c1-6-5-18-11(14-6)9-15-8(12(2,3)4)7(13)10(17)16-9/h5H,1-4H3,(H,15,16,17)
InChIKeyRONZTRLUDQWRME-UHFFFAOYSA-N
MW375.24 g/mol
LogP3.10
Rot. Bonds1

About 4-tert-butyl-5-iodo-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one

4-tert-butyl-5-iodo-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one (PubChem CID 137016841) has the molecular formula C12H14IN3OS and a molecular weight of 375.24 g/mol. Its IUPAC name is 4-tert-butyl-5-iodo-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-tert-butyl-5-iodo-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one
PubChem CID137016841
Molecular FormulaC12H14IN3OS
Molecular Weight375.24 g/mol
Exact Mass374.99
IUPAC Name4-tert-butyl-5-iodo-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one
SMILESCc1csc(-c2nc(C(C)(C)C)c(I)c(=O)[nH]2)n1
InChIInChI=1S/C12H14IN3OS/c1-6-5-18-11(14-6)9-15-8(12(2,3)4)7(13)10(17)16-9/h5H,1-4H3,(H,15,16,17)
InChIKeyRONZTRLUDQWRME-UHFFFAOYSA-N
XLogP3.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 53.10
H-Bond Donors ≤ 51
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-tert-butyl-5-iodo-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-tert-butyl-5-iodo-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one (CID 137016841) is 4-tert-butyl-5-iodo-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-tert-butyl-5-iodo-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-tert-butyl-5-iodo-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one is Cc1csc(-c2nc(C(C)(C)C)c(I)c(=O)[nH]2)n1.
What is the InChIKey of 4-tert-butyl-5-iodo-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The InChIKey is RONZTRLUDQWRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3OS/c1-6-5-18-11(14-6)9-15-8(12(2,3)4)7(13)10(17)16-9/h5H,1-4H3,(H,15,16,17).
What are the key properties of 4-tert-butyl-5-iodo-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
4-tert-butyl-5-iodo-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one has a molecular weight of 375.24 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-iodo-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137016841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).