5-iodo-4-(2-methylbutylamino)-1H-pyrimidin-6-one

C9H14IN3O — CID 136956554

IUPAC5-iodo-4-(2-methylbutylamino)-1H-pyrimidin-6-one
SMILESCCC(C)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O/c1-3-6(2)4-11-8-7(10)9(14)13-5-12-8/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyQPHUPTWSCHPLBS-UHFFFAOYSA-N
MW307.14 g/mol
LogP1.83
Rot. Bonds4

About 5-iodo-4-(2-methylbutylamino)-1H-pyrimidin-6-one

5-iodo-4-(2-methylbutylamino)-1H-pyrimidin-6-one (PubChem CID 136956554) has the molecular formula C9H14IN3O and a molecular weight of 307.14 g/mol. Its IUPAC name is 5-iodo-4-(2-methylbutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(2-methylbutylamino)-1H-pyrimidin-6-one
PubChem CID136956554
Molecular FormulaC9H14IN3O
Molecular Weight307.14 g/mol
Exact Mass307.02
IUPAC Name5-iodo-4-(2-methylbutylamino)-1H-pyrimidin-6-one
SMILESCCC(C)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O/c1-3-6(2)4-11-8-7(10)9(14)13-5-12-8/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyQPHUPTWSCHPLBS-UHFFFAOYSA-N
XLogP1.83
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 51.83
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 5-iodo-4-(2-methylbutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(2-methylbutylamino)-1H-pyrimidin-6-one (CID 136956554) is 5-iodo-4-(2-methylbutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(2-methylbutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(2-methylbutylamino)-1H-pyrimidin-6-one is CCC(C)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(2-methylbutylamino)-1H-pyrimidin-6-one?
The InChIKey is QPHUPTWSCHPLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O/c1-3-6(2)4-11-8-7(10)9(14)13-5-12-8/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 5-iodo-4-(2-methylbutylamino)-1H-pyrimidin-6-one?
5-iodo-4-(2-methylbutylamino)-1H-pyrimidin-6-one has a molecular weight of 307.14 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(2-methylbutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136956554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).