5-iodo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one

C11H12IN3OS — CID 66308218

IUPAC5-iodo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one
SMILESCC(C)c1nc(Cn2cncc(I)c2=O)cs1
InChIInChI=1S/C11H12IN3OS/c1-7(2)10-14-8(5-17-10)4-15-6-13-3-9(12)11(15)16/h3,5-7H,4H2,1-2H3
InChIKeyCBSSUBDVJCGQTQ-UHFFFAOYSA-N
MW361.21 g/mol
LogP2.48
Rot. Bonds3

About 5-iodo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one

5-iodo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one (PubChem CID 66308218) has the molecular formula C11H12IN3OS and a molecular weight of 361.21 g/mol. Its IUPAC name is 5-iodo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one
PubChem CID66308218
Molecular FormulaC11H12IN3OS
Molecular Weight361.21 g/mol
Exact Mass360.97
IUPAC Name5-iodo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one
SMILESCC(C)c1nc(Cn2cncc(I)c2=O)cs1
InChIInChI=1S/C11H12IN3OS/c1-7(2)10-14-8(5-17-10)4-15-6-13-3-9(12)11(15)16/h3,5-7H,4H2,1-2H3
InChIKeyCBSSUBDVJCGQTQ-UHFFFAOYSA-N
XLogP2.48
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one (CID 66308218) is 5-iodo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one is CC(C)c1nc(Cn2cncc(I)c2=O)cs1.
What is the InChIKey of 5-iodo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
The InChIKey is CBSSUBDVJCGQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN3OS/c1-7(2)10-14-8(5-17-10)4-15-6-13-3-9(12)11(15)16/h3,5-7H,4H2,1-2H3.
What are the key properties of 5-iodo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
5-iodo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one has a molecular weight of 361.21 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 66308218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).