5-(methylamino)-3-(3-oxobutan-2-yl)pyrimidin-4-one

C9H13N3O2 — CID 54078362

IUPAC5-(methylamino)-3-(3-oxobutan-2-yl)pyrimidin-4-one
SMILESCNc1cncn(C(C)C(C)=O)c1=O
InChIInChI=1S/C9H13N3O2/c1-6(7(2)13)12-5-11-4-8(10-3)9(12)14/h4-6,10H,1-3H3
InChIKeyMLICEXCVZVKZII-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.44
Rot. Bonds3

About 5-(methylamino)-3-(3-oxobutan-2-yl)pyrimidin-4-one

5-(methylamino)-3-(3-oxobutan-2-yl)pyrimidin-4-one (PubChem CID 54078362) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 5-(methylamino)-3-(3-oxobutan-2-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-(methylamino)-3-(3-oxobutan-2-yl)pyrimidin-4-one
PubChem CID54078362
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name5-(methylamino)-3-(3-oxobutan-2-yl)pyrimidin-4-one
SMILESCNc1cncn(C(C)C(C)=O)c1=O
InChIInChI=1S/C9H13N3O2/c1-6(7(2)13)12-5-11-4-8(10-3)9(12)14/h4-6,10H,1-3H3
InChIKeyMLICEXCVZVKZII-UHFFFAOYSA-N
XLogP0.44
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-3-(3-oxobutan-2-yl)pyrimidin-4-one?
The IUPAC name of 5-(methylamino)-3-(3-oxobutan-2-yl)pyrimidin-4-one (CID 54078362) is 5-(methylamino)-3-(3-oxobutan-2-yl)pyrimidin-4-one.
What is the SMILES notation for 5-(methylamino)-3-(3-oxobutan-2-yl)pyrimidin-4-one?
The canonical SMILES for 5-(methylamino)-3-(3-oxobutan-2-yl)pyrimidin-4-one is CNc1cncn(C(C)C(C)=O)c1=O.
What is the InChIKey of 5-(methylamino)-3-(3-oxobutan-2-yl)pyrimidin-4-one?
The InChIKey is MLICEXCVZVKZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-6(7(2)13)12-5-11-4-8(10-3)9(12)14/h4-6,10H,1-3H3.
What are the key properties of 5-(methylamino)-3-(3-oxobutan-2-yl)pyrimidin-4-one?
5-(methylamino)-3-(3-oxobutan-2-yl)pyrimidin-4-one has a molecular weight of 195.22 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-3-(3-oxobutan-2-yl)pyrimidin-4-one is sourced from PubChem (CID 54078362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).