4-[(1-ethylcyclobutyl)methylamino]-5-iodo-1H-pyrimidin-6-one

C11H16IN3O — CID 136857197

IUPAC4-[(1-ethylcyclobutyl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC1(CNc2nc[nH]c(=O)c2I)CCC1
InChIInChI=1S/C11H16IN3O/c1-2-11(4-3-5-11)6-13-9-8(12)10(16)15-7-14-9/h7H,2-6H2,1H3,(H2,13,14,15,16)
InChIKeyJIPUCNJITHTYJO-UHFFFAOYSA-N
MW333.17 g/mol
LogP2.37
Rot. Bonds4

About 4-[(1-ethylcyclobutyl)methylamino]-5-iodo-1H-pyrimidin-6-one

4-[(1-ethylcyclobutyl)methylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136857197) has the molecular formula C11H16IN3O and a molecular weight of 333.17 g/mol. Its IUPAC name is 4-[(1-ethylcyclobutyl)methylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-ethylcyclobutyl)methylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136857197
Molecular FormulaC11H16IN3O
Molecular Weight333.17 g/mol
Exact Mass333.03
IUPAC Name4-[(1-ethylcyclobutyl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC1(CNc2nc[nH]c(=O)c2I)CCC1
InChIInChI=1S/C11H16IN3O/c1-2-11(4-3-5-11)6-13-9-8(12)10(16)15-7-14-9/h7H,2-6H2,1H3,(H2,13,14,15,16)
InChIKeyJIPUCNJITHTYJO-UHFFFAOYSA-N
XLogP2.37
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 52.37
H-Bond Donors ≤ 52
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 4-[(1-ethylcyclobutyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-ethylcyclobutyl)methylamino]-5-iodo-1H-pyrimidin-6-one (CID 136857197) is 4-[(1-ethylcyclobutyl)methylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-ethylcyclobutyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-ethylcyclobutyl)methylamino]-5-iodo-1H-pyrimidin-6-one is CCC1(CNc2nc[nH]c(=O)c2I)CCC1.
What is the InChIKey of 4-[(1-ethylcyclobutyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is JIPUCNJITHTYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O/c1-2-11(4-3-5-11)6-13-9-8(12)10(16)15-7-14-9/h7H,2-6H2,1H3,(H2,13,14,15,16).
What are the key properties of 4-[(1-ethylcyclobutyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
4-[(1-ethylcyclobutyl)methylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 333.17 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylcyclobutyl)methylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136857197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).