5-[4-(methylamino)but-1-enyl]-1H-pyrimidin-6-one

C9H13N3O — CID 170495244

IUPAC5-[4-(methylamino)but-1-enyl]-1H-pyrimidin-6-one
SMILESCNCCC=Cc1cnc[nH]c1=O
InChIInChI=1S/C9H13N3O/c1-10-5-3-2-4-8-6-11-7-12-9(8)13/h2,4,6-7,10H,3,5H2,1H3,(H,11,12,13)
InChIKeyNKACFPQPXMHCPO-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.39
Rot. Bonds4

About 5-[4-(methylamino)but-1-enyl]-1H-pyrimidin-6-one

5-[4-(methylamino)but-1-enyl]-1H-pyrimidin-6-one (PubChem CID 170495244) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 5-[4-(methylamino)but-1-enyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[4-(methylamino)but-1-enyl]-1H-pyrimidin-6-one
PubChem CID170495244
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name5-[4-(methylamino)but-1-enyl]-1H-pyrimidin-6-one
SMILESCNCCC=Cc1cnc[nH]c1=O
InChIInChI=1S/C9H13N3O/c1-10-5-3-2-4-8-6-11-7-12-9(8)13/h2,4,6-7,10H,3,5H2,1H3,(H,11,12,13)
InChIKeyNKACFPQPXMHCPO-UHFFFAOYSA-N
XLogP0.39
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(methylamino)but-1-enyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-[4-(methylamino)but-1-enyl]-1H-pyrimidin-6-one (CID 170495244) is 5-[4-(methylamino)but-1-enyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[4-(methylamino)but-1-enyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[4-(methylamino)but-1-enyl]-1H-pyrimidin-6-one is CNCCC=Cc1cnc[nH]c1=O.
What is the InChIKey of 5-[4-(methylamino)but-1-enyl]-1H-pyrimidin-6-one?
The InChIKey is NKACFPQPXMHCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-10-5-3-2-4-8-6-11-7-12-9(8)13/h2,4,6-7,10H,3,5H2,1H3,(H,11,12,13).
What are the key properties of 5-[4-(methylamino)but-1-enyl]-1H-pyrimidin-6-one?
5-[4-(methylamino)but-1-enyl]-1H-pyrimidin-6-one has a molecular weight of 179.22 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(methylamino)but-1-enyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 170495244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).