3-(3,3-dimethylbutyl)-5-iodopyrimidin-4-one

C10H15IN2O — CID 66310349

IUPAC3-(3,3-dimethylbutyl)-5-iodopyrimidin-4-one
SMILESCC(C)(C)CCn1cncc(I)c1=O
InChIInChI=1S/C10H15IN2O/c1-10(2,3)4-5-13-7-12-6-8(11)9(13)14/h6-7H,4-5H2,1-3H3
InChIKeyWJCJYOWNRCJVPF-UHFFFAOYSA-N
MW306.15 g/mol
LogP2.28
Rot. Bonds2

About 3-(3,3-dimethylbutyl)-5-iodopyrimidin-4-one

3-(3,3-dimethylbutyl)-5-iodopyrimidin-4-one (PubChem CID 66310349) has the molecular formula C10H15IN2O and a molecular weight of 306.15 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(3,3-dimethylbutyl)-5-iodopyrimidin-4-one
PubChem CID66310349
Molecular FormulaC10H15IN2O
Molecular Weight306.15 g/mol
Exact Mass306.02
IUPAC Name3-(3,3-dimethylbutyl)-5-iodopyrimidin-4-one
SMILESCC(C)(C)CCn1cncc(I)c1=O
InChIInChI=1S/C10H15IN2O/c1-10(2,3)4-5-13-7-12-6-8(11)9(13)14/h6-7H,4-5H2,1-3H3
InChIKeyWJCJYOWNRCJVPF-UHFFFAOYSA-N
XLogP2.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 52.28
H-Bond Donors ≤ 50
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 3-(3,3-dimethylbutyl)-5-iodopyrimidin-4-one?
The IUPAC name of 3-(3,3-dimethylbutyl)-5-iodopyrimidin-4-one (CID 66310349) is 3-(3,3-dimethylbutyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(3,3-dimethylbutyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(3,3-dimethylbutyl)-5-iodopyrimidin-4-one is CC(C)(C)CCn1cncc(I)c1=O.
What is the InChIKey of 3-(3,3-dimethylbutyl)-5-iodopyrimidin-4-one?
The InChIKey is WJCJYOWNRCJVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN2O/c1-10(2,3)4-5-13-7-12-6-8(11)9(13)14/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-(3,3-dimethylbutyl)-5-iodopyrimidin-4-one?
3-(3,3-dimethylbutyl)-5-iodopyrimidin-4-one has a molecular weight of 306.15 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 66310349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).