4-tert-butyl-5-iodo-2-[methoxy(phenyl)methyl]-1H-pyrimidin-6-one

C16H19IN2O2 — CID 136963947

IUPAC4-tert-butyl-5-iodo-2-[methoxy(phenyl)methyl]-1H-pyrimidin-6-one
SMILESCOC(c1ccccc1)c1nc(C(C)(C)C)c(I)c(=O)[nH]1
InChIInChI=1S/C16H19IN2O2/c1-16(2,3)13-11(17)15(20)19-14(18-13)12(21-4)10-8-6-5-7-9-10/h5-9,12H,1-4H3,(H,18,19,20)
InChIKeyHAHMOXBKKSAAFW-UHFFFAOYSA-N
MW398.24 g/mol
LogP3.41
Rot. Bonds3

About 4-tert-butyl-5-iodo-2-[methoxy(phenyl)methyl]-1H-pyrimidin-6-one

4-tert-butyl-5-iodo-2-[methoxy(phenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 136963947) has the molecular formula C16H19IN2O2 and a molecular weight of 398.24 g/mol. Its IUPAC name is 4-tert-butyl-5-iodo-2-[methoxy(phenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-tert-butyl-5-iodo-2-[methoxy(phenyl)methyl]-1H-pyrimidin-6-one
PubChem CID136963947
Molecular FormulaC16H19IN2O2
Molecular Weight398.24 g/mol
Exact Mass398.05
IUPAC Name4-tert-butyl-5-iodo-2-[methoxy(phenyl)methyl]-1H-pyrimidin-6-one
SMILESCOC(c1ccccc1)c1nc(C(C)(C)C)c(I)c(=O)[nH]1
InChIInChI=1S/C16H19IN2O2/c1-16(2,3)13-11(17)15(20)19-14(18-13)12(21-4)10-8-6-5-7-9-10/h5-9,12H,1-4H3,(H,18,19,20)
InChIKeyHAHMOXBKKSAAFW-UHFFFAOYSA-N
XLogP3.41
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[methoxy(phenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-tert-butyl-5-iodo-2-[methoxy(phenyl)methyl]-1H-pyrimidin-6-one (CID 136963947) is 4-tert-butyl-5-iodo-2-[methoxy(phenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-tert-butyl-5-iodo-2-[methoxy(phenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-tert-butyl-5-iodo-2-[methoxy(phenyl)methyl]-1H-pyrimidin-6-one is COC(c1ccccc1)c1nc(C(C)(C)C)c(I)c(=O)[nH]1.
What is the InChIKey of 4-tert-butyl-5-iodo-2-[methoxy(phenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is HAHMOXBKKSAAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN2O2/c1-16(2,3)13-11(17)15(20)19-14(18-13)12(21-4)10-8-6-5-7-9-10/h5-9,12H,1-4H3,(H,18,19,20).
What are the key properties of 4-tert-butyl-5-iodo-2-[methoxy(phenyl)methyl]-1H-pyrimidin-6-one?
4-tert-butyl-5-iodo-2-[methoxy(phenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 398.24 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-iodo-2-[methoxy(phenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136963947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).