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

C9H14IN3O — CID 136957230

IUPAC5-iodo-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCCC(C)(C)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O/c1-4-9(2,3)13-7-6(10)8(14)12-5-11-7/h5H,4H2,1-3H3,(H2,11,12,13,14)
InChIKeySWQNELMFRFIMSP-UHFFFAOYSA-N
MW307.14 g/mol
LogP1.98
Rot. Bonds3

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

5-iodo-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136957230) has the molecular formula C9H14IN3O and a molecular weight of 307.14 g/mol. Its IUPAC name is 5-iodo-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136957230
Molecular FormulaC9H14IN3O
Molecular Weight307.14 g/mol
Exact Mass307.02
IUPAC Name5-iodo-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCCC(C)(C)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O/c1-4-9(2,3)13-7-6(10)8(14)12-5-11-7/h5H,4H2,1-3H3,(H2,11,12,13,14)
InChIKeySWQNELMFRFIMSP-UHFFFAOYSA-N
XLogP1.98
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 51.98
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-methylbutan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one (CID 136957230) is 5-iodo-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one is CCC(C)(C)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is SWQNELMFRFIMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O/c1-4-9(2,3)13-7-6(10)8(14)12-5-11-7/h5H,4H2,1-3H3,(H2,11,12,13,14).
What are the key properties of 5-iodo-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one?
5-iodo-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 307.14 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).