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

C11H12IN3OS — CID 66309056

IUPAC5-iodo-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one
SMILESCCCc1nc(Cn2cncc(I)c2=O)cs1
InChIInChI=1S/C11H12IN3OS/c1-2-3-10-14-8(6-17-10)5-15-7-13-4-9(12)11(15)16/h4,6-7H,2-3,5H2,1H3
InChIKeyJGHSVCANAFVVPI-UHFFFAOYSA-N
MW361.21 g/mol
LogP2.31
Rot. Bonds4

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

5-iodo-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one (PubChem CID 66309056) has the molecular formula C11H12IN3OS and a molecular weight of 361.21 g/mol. Its IUPAC name is 5-iodo-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one
PubChem CID66309056
Molecular FormulaC11H12IN3OS
Molecular Weight361.21 g/mol
Exact Mass360.97
IUPAC Name5-iodo-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one
SMILESCCCc1nc(Cn2cncc(I)c2=O)cs1
InChIInChI=1S/C11H12IN3OS/c1-2-3-10-14-8(6-17-10)5-15-7-13-4-9(12)11(15)16/h4,6-7H,2-3,5H2,1H3
InChIKeyJGHSVCANAFVVPI-UHFFFAOYSA-N
XLogP2.31
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 52.31
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-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one (CID 66309056) is 5-iodo-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one is CCCc1nc(Cn2cncc(I)c2=O)cs1.
What is the InChIKey of 5-iodo-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
The InChIKey is JGHSVCANAFVVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN3OS/c1-2-3-10-14-8(6-17-10)5-15-7-13-4-9(12)11(15)16/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 5-iodo-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
5-iodo-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one has a molecular weight of 361.21 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 66309056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).