5-iodo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one

C11H15IN2O2 — CID 66309284

IUPAC5-iodo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one
SMILESO=c1c(I)cncn1CCCC1CCCO1
InChIInChI=1S/C11H15IN2O2/c12-10-7-13-8-14(11(10)15)5-1-3-9-4-2-6-16-9/h7-9H,1-6H2
InChIKeyPSEVVJVXCNSPRO-UHFFFAOYSA-N
MW334.16 g/mol
LogP1.81
Rot. Bonds4

About 5-iodo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one

5-iodo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one (PubChem CID 66309284) has the molecular formula C11H15IN2O2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 5-iodo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one
PubChem CID66309284
Molecular FormulaC11H15IN2O2
Molecular Weight334.16 g/mol
Exact Mass334.02
IUPAC Name5-iodo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one
SMILESO=c1c(I)cncn1CCCC1CCCO1
InChIInChI=1S/C11H15IN2O2/c12-10-7-13-8-14(11(10)15)5-1-3-9-4-2-6-16-9/h7-9H,1-6H2
InChIKeyPSEVVJVXCNSPRO-UHFFFAOYSA-N
XLogP1.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(oxolan-2-yl)propyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one (CID 66309284) is 5-iodo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one is O=c1c(I)cncn1CCCC1CCCO1.
What is the InChIKey of 5-iodo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one?
The InChIKey is PSEVVJVXCNSPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O2/c12-10-7-13-8-14(11(10)15)5-1-3-9-4-2-6-16-9/h7-9H,1-6H2.
What are the key properties of 5-iodo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one?
5-iodo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one has a molecular weight of 334.16 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one is sourced from PubChem (CID 66309284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).