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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Related Compounds

5-iodo-2-(4-methyl-1,3-thiazol-2-yl)-4-phenyl-1H-pyrimidin-6-one
CID 136739044
5-methoxy-4-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one
CID 137429404
5-bromo-4-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one
CID 104770895
4-tert-butyl-2-(3-chloro-4-methylphenyl)-5-iodo-1H-pyrimidin-6-one
CID 136873143
2-(4-methyl-1,3-thiazol-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136982286
5-(4-methyl-1,3-thiazol-2-yl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 75505949
2-anilino-4-tert-butyl-5-iodo-1H-pyrimidin-6-one
CID 136773780
2-(4-cyclopropyl-2,6-dimethylphenyl)-6-(4-methyl-1,3-thiazol-2-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 176509254
5-bromo-2-(3-bromothiophen-2-yl)-4-tert-butyl-1H-pyrimidin-6-one
CID 136967184
4-methyl-2-pyridin-4-yl-1,3-thiazole;hydrochloride
CID 54605031
4-methyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole
CID 116891883
4-tert-butyl-2-(1-ethoxycyclopentyl)-5-iodo-1H-pyrimidin-6-one
CID 136963939

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).