5-iodo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one

C9H12IN3O2 — CID 136696638

IUPAC5-iodo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one
SMILESCOC1CC(Nc2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C9H12IN3O2/c1-15-6-2-5(3-6)13-8-7(10)9(14)12-4-11-8/h4-6H,2-3H2,1H3,(H2,11,12,13,14)
InChIKeyKCDLAKWTPLAIRG-UHFFFAOYSA-N
MW321.12 g/mol
LogP0.96
Rot. Bonds3

About 5-iodo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one

5-iodo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136696638) has the molecular formula C9H12IN3O2 and a molecular weight of 321.12 g/mol. Its IUPAC name is 5-iodo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one
PubChem CID136696638
Molecular FormulaC9H12IN3O2
Molecular Weight321.12 g/mol
Exact Mass321.00
IUPAC Name5-iodo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one
SMILESCOC1CC(Nc2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C9H12IN3O2/c1-15-6-2-5(3-6)13-8-7(10)9(14)12-4-11-8/h4-6H,2-3H2,1H3,(H2,11,12,13,14)
InChIKeyKCDLAKWTPLAIRG-UHFFFAOYSA-N
XLogP0.96
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 50.96
H-Bond Donors ≤ 52
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-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one (CID 136696638) is 5-iodo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one is COC1CC(Nc2nc[nH]c(=O)c2I)C1.
What is the InChIKey of 5-iodo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is KCDLAKWTPLAIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O2/c1-15-6-2-5(3-6)13-8-7(10)9(14)12-4-11-8/h4-6H,2-3H2,1H3,(H2,11,12,13,14).
What are the key properties of 5-iodo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one?
5-iodo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 321.12 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136696638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).