5-iodo-6-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one

C12H17IN2O2 — CID 66342661

IUPAC5-iodo-6-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one
SMILESCc1ncn(CCCC2CCCO2)c(=O)c1I
InChIInChI=1S/C12H17IN2O2/c1-9-11(13)12(16)15(8-14-9)6-2-4-10-5-3-7-17-10/h8,10H,2-7H2,1H3
InChIKeyOJAOLPCUEXUILQ-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.12
Rot. Bonds4

About 5-iodo-6-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one

5-iodo-6-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one (PubChem CID 66342661) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is 5-iodo-6-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-6-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one
PubChem CID66342661
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC Name5-iodo-6-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one
SMILESCc1ncn(CCCC2CCCO2)c(=O)c1I
InChIInChI=1S/C12H17IN2O2/c1-9-11(13)12(16)15(8-14-9)6-2-4-10-5-3-7-17-10/h8,10H,2-7H2,1H3
InChIKeyOJAOLPCUEXUILQ-UHFFFAOYSA-N
XLogP2.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.12
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-6-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-6-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one (CID 66342661) is 5-iodo-6-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-6-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-6-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one is Cc1ncn(CCCC2CCCO2)c(=O)c1I.
What is the InChIKey of 5-iodo-6-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one?
The InChIKey is OJAOLPCUEXUILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2/c1-9-11(13)12(16)15(8-14-9)6-2-4-10-5-3-7-17-10/h8,10H,2-7H2,1H3.
What are the key properties of 5-iodo-6-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one?
5-iodo-6-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one has a molecular weight of 348.18 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one is sourced from PubChem (CID 66342661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).