3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)-2H-pyrimidin-2-id-4-one;rubidium(1+)

C12H18N3O2Rb — CID 59915852

IUPAC3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)-2H-pyrimidin-2-id-4-one;rubidium(1+)
SMILESCC(C)Nc1cn[c-]n(CC(=O)C(C)C)c1=O.[Rb+]
InChIInChI=1S/C12H18N3O2.Rb/c1-8(2)11(16)6-15-7-13-5-10(12(15)17)14-9(3)4;/h5,8-9,14H,6H2,1-4H3;/q-1;+1
InChIKeyQSYGBPXXKARDBQ-UHFFFAOYSA-N
MW321.76 g/mol
LogP-1.91
Rot. Bonds5

About 3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)-2H-pyrimidin-2-id-4-one;rubidium(1+)

3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)-2H-pyrimidin-2-id-4-one;rubidium(1+) (PubChem CID 59915852) has the molecular formula C12H18N3O2Rb and a molecular weight of 321.76 g/mol. Its IUPAC name is 3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)-2H-pyrimidin-2-id-4-one;rubidium(1+).

Molecular Properties

Compound Name3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)-2H-pyrimidin-2-id-4-one;rubidium(1+)
PubChem CID59915852
Molecular FormulaC12H18N3O2Rb
Molecular Weight321.76 g/mol
Exact Mass321.05
IUPAC Name3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)-2H-pyrimidin-2-id-4-one;rubidium(1+)
SMILESCC(C)Nc1cn[c-]n(CC(=O)C(C)C)c1=O.[Rb+]
InChIInChI=1S/C12H18N3O2.Rb/c1-8(2)11(16)6-15-7-13-5-10(12(15)17)14-9(3)4;/h5,8-9,14H,6H2,1-4H3;/q-1;+1
InChIKeyQSYGBPXXKARDBQ-UHFFFAOYSA-N
XLogP-1.91
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 5-1.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-5-(methylamino)-3-(3-oxobutan-2-yl)pyrimidin-4-one
CID 20671584
5-(Methylamino)-3-(3-oxobutan-2-yl)pyrimidin-4-one
CID 54078362
3-methyl-N-(6-oxo-1H-pyrimidin-5-yl)butanamide
CID 130219534
Methane;5-(methylamino)-3-(3-oxobutan-2-yl)pyrimidin-4-one
CID 159832100
3-methyl-N-(1-methyl-6-oxopyrimidin-5-yl)butanamide
CID 176873203
3-(3-Methyl-2-oxobutyl)-5-(propan-2-ylamino)pyrimidin-4-one
CID 59915853
N-(2-methyl-4-oxopentan-3-yl)-2-(6-oxopyrimidin-1-yl)acetamide
CID 63769888
2-(5-iodo-6-oxopyrimidin-1-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 66308240
2-(5-iodo-6-oxopyrimidin-1-yl)-N-(3-methylbutan-2-yl)acetamide
CID 66310764
2-(4-chloro-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)propanamide
CID 113604200
N-(3-methylbutyl)-2-(6-oxopyrimidin-1-yl)acetamide
CID 115696898
N-(3-methylbutan-2-yl)-2-(6-oxopyrimidin-1-yl)acetamide
CID 115696936

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)-2H-pyrimidin-2-id-4-one;rubidium(1+)?
The IUPAC name of 3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)-2H-pyrimidin-2-id-4-one;rubidium(1+) (CID 59915852) is 3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)-2H-pyrimidin-2-id-4-one;rubidium(1+).
What is the SMILES notation for 3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)-2H-pyrimidin-2-id-4-one;rubidium(1+)?
The canonical SMILES for 3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)-2H-pyrimidin-2-id-4-one;rubidium(1+) is CC(C)Nc1cn[c-]n(CC(=O)C(C)C)c1=O.[Rb+].
What is the InChIKey of 3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)-2H-pyrimidin-2-id-4-one;rubidium(1+)?
The InChIKey is QSYGBPXXKARDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N3O2.Rb/c1-8(2)11(16)6-15-7-13-5-10(12(15)17)14-9(3)4;/h5,8-9,14H,6H2,1-4H3;/q-1;+1.
What are the key properties of 3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)-2H-pyrimidin-2-id-4-one;rubidium(1+)?
3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)-2H-pyrimidin-2-id-4-one;rubidium(1+) has a molecular weight of 321.76 g/mol, XLogP of -1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)-2H-pyrimidin-2-id-4-one;rubidium(1+) is sourced from PubChem (CID 59915852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).