5-iodo-2-(3-methylfuran-2-yl)-4-propyl-1H-pyrimidin-6-one

C12H13IN2O2 — CID 136741726

IUPAC5-iodo-2-(3-methylfuran-2-yl)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1nc(-c2occc2C)[nH]c(=O)c1I
InChIInChI=1S/C12H13IN2O2/c1-3-4-8-9(13)12(16)15-11(14-8)10-7(2)5-6-17-10/h5-6H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyNOVZKALXFSGFQN-UHFFFAOYSA-N
MW344.15 g/mol
LogP2.90
Rot. Bonds3

About 5-iodo-2-(3-methylfuran-2-yl)-4-propyl-1H-pyrimidin-6-one

5-iodo-2-(3-methylfuran-2-yl)-4-propyl-1H-pyrimidin-6-one (PubChem CID 136741726) has the molecular formula C12H13IN2O2 and a molecular weight of 344.15 g/mol. Its IUPAC name is 5-iodo-2-(3-methylfuran-2-yl)-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-2-(3-methylfuran-2-yl)-4-propyl-1H-pyrimidin-6-one
PubChem CID136741726
Molecular FormulaC12H13IN2O2
Molecular Weight344.15 g/mol
Exact Mass344.00
IUPAC Name5-iodo-2-(3-methylfuran-2-yl)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1nc(-c2occc2C)[nH]c(=O)c1I
InChIInChI=1S/C12H13IN2O2/c1-3-4-8-9(13)12(16)15-11(14-8)10-7(2)5-6-17-10/h5-6H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyNOVZKALXFSGFQN-UHFFFAOYSA-N
XLogP2.90
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 52.90
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 5-iodo-2-(3-methylfuran-2-yl)-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-2-(3-methylfuran-2-yl)-4-propyl-1H-pyrimidin-6-one (CID 136741726) is 5-iodo-2-(3-methylfuran-2-yl)-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-2-(3-methylfuran-2-yl)-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-2-(3-methylfuran-2-yl)-4-propyl-1H-pyrimidin-6-one is CCCc1nc(-c2occc2C)[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-2-(3-methylfuran-2-yl)-4-propyl-1H-pyrimidin-6-one?
The InChIKey is NOVZKALXFSGFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O2/c1-3-4-8-9(13)12(16)15-11(14-8)10-7(2)5-6-17-10/h5-6H,3-4H2,1-2H3,(H,14,15,16).
What are the key properties of 5-iodo-2-(3-methylfuran-2-yl)-4-propyl-1H-pyrimidin-6-one?
5-iodo-2-(3-methylfuran-2-yl)-4-propyl-1H-pyrimidin-6-one has a molecular weight of 344.15 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(3-methylfuran-2-yl)-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136741726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).