5-iodo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one

C9H12IN3O — CID 136679987

IUPAC5-iodo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
SMILESCC(C)=CCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H12IN3O/c1-6(2)3-4-11-8-7(10)9(14)13-5-12-8/h3,5H,4H2,1-2H3,(H2,11,12,13,14)
InChIKeyQSDKEDGATHNCSN-UHFFFAOYSA-N
MW305.12 g/mol
LogP1.75
Rot. Bonds3

About 5-iodo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one

5-iodo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one (PubChem CID 136679987) has the molecular formula C9H12IN3O and a molecular weight of 305.12 g/mol. Its IUPAC name is 5-iodo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
PubChem CID136679987
Molecular FormulaC9H12IN3O
Molecular Weight305.12 g/mol
Exact Mass305.00
IUPAC Name5-iodo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
SMILESCC(C)=CCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H12IN3O/c1-6(2)3-4-11-8-7(10)9(14)13-5-12-8/h3,5H,4H2,1-2H3,(H2,11,12,13,14)
InChIKeyQSDKEDGATHNCSN-UHFFFAOYSA-N
XLogP1.75
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylpropylamino)-1H-pyrimidin-6-one
CID 136738480
6-(allylamino)-3-methylpyrimidin-4(3H)-one
CID 134160499
5-amino-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
CID 136679983
5-chloro-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
CID 136679985
4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
CID 136679988
5-bromo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
CID 136679989
5-iodo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-1H-pyrimidin-6-one
CID 136739246
6-(Ethylamino)-5-iodopyrimidin-4(3H)-one
CID 136914103
5-iodo-4-(propylamino)-1H-pyrimidin-6-one
CID 136955881
4-(butan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136955890
5-iodo-4-(2-methylpropylamino)-1H-pyrimidin-6-one
CID 136955897
4-(2,2-dimethylpropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956280

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one (CID 136679987) is 5-iodo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one is CC(C)=CCNc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one?
The InChIKey is QSDKEDGATHNCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O/c1-6(2)3-4-11-8-7(10)9(14)13-5-12-8/h3,5H,4H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 5-iodo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one?
5-iodo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one has a molecular weight of 305.12 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136679987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).