5-(butylideneamino)-6-methyl-2,3-dihydro-1H-pyrimidin-4-one

C9H15N3O — CID 174330405

IUPAC5-(butylideneamino)-6-methyl-2,3-dihydro-1H-pyrimidin-4-one
SMILESCCC/C=N/C1=C(C)NCNC1=O
InChIInChI=1S/C9H15N3O/c1-3-4-5-10-8-7(2)11-6-12-9(8)13/h5,11H,3-4,6H2,1-2H3,(H,12,13)/b10-5+
InChIKeyBXPQGBIRGKEDTA-BJMVGYQFSA-N
MW181.24 g/mol
LogP0.77
Rot. Bonds3

About 5-(butylideneamino)-6-methyl-2,3-dihydro-1H-pyrimidin-4-one

5-(butylideneamino)-6-methyl-2,3-dihydro-1H-pyrimidin-4-one (PubChem CID 174330405) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 5-(butylideneamino)-6-methyl-2,3-dihydro-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-(butylideneamino)-6-methyl-2,3-dihydro-1H-pyrimidin-4-one
PubChem CID174330405
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name5-(butylideneamino)-6-methyl-2,3-dihydro-1H-pyrimidin-4-one
SMILESCCC/C=N/C1=C(C)NCNC1=O
InChIInChI=1S/C9H15N3O/c1-3-4-5-10-8-7(2)11-6-12-9(8)13/h5,11H,3-4,6H2,1-2H3,(H,12,13)/b10-5+
InChIKeyBXPQGBIRGKEDTA-BJMVGYQFSA-N
XLogP0.77
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(butylideneamino)-6-methyl-2,3-dihydro-1H-pyrimidin-4-one?
The IUPAC name of 5-(butylideneamino)-6-methyl-2,3-dihydro-1H-pyrimidin-4-one (CID 174330405) is 5-(butylideneamino)-6-methyl-2,3-dihydro-1H-pyrimidin-4-one.
What is the SMILES notation for 5-(butylideneamino)-6-methyl-2,3-dihydro-1H-pyrimidin-4-one?
The canonical SMILES for 5-(butylideneamino)-6-methyl-2,3-dihydro-1H-pyrimidin-4-one is CCC/C=N/C1=C(C)NCNC1=O.
What is the InChIKey of 5-(butylideneamino)-6-methyl-2,3-dihydro-1H-pyrimidin-4-one?
The InChIKey is BXPQGBIRGKEDTA-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H15N3O/c1-3-4-5-10-8-7(2)11-6-12-9(8)13/h5,11H,3-4,6H2,1-2H3,(H,12,13)/b10-5+.
What are the key properties of 5-(butylideneamino)-6-methyl-2,3-dihydro-1H-pyrimidin-4-one?
5-(butylideneamino)-6-methyl-2,3-dihydro-1H-pyrimidin-4-one has a molecular weight of 181.24 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylideneamino)-6-methyl-2,3-dihydro-1H-pyrimidin-4-one is sourced from PubChem (CID 174330405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).