3-[4-(methylamino)butyl]pyrimidin-4-one

C9H15N3O — CID 63793672

IUPAC3-[4-(methylamino)butyl]pyrimidin-4-one
SMILESCNCCCCn1cnccc1=O
InChIInChI=1S/C9H15N3O/c1-10-5-2-3-7-12-8-11-6-4-9(12)13/h4,6,8,10H,2-3,5,7H2,1H3
InChIKeyRQYHGNMCOQVPFH-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.24
Rot. Bonds5

About 3-[4-(methylamino)butyl]pyrimidin-4-one

3-[4-(methylamino)butyl]pyrimidin-4-one (PubChem CID 63793672) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-[4-(methylamino)butyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-(methylamino)butyl]pyrimidin-4-one
PubChem CID63793672
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name3-[4-(methylamino)butyl]pyrimidin-4-one
SMILESCNCCCCn1cnccc1=O
InChIInChI=1S/C9H15N3O/c1-10-5-2-3-7-12-8-11-6-4-9(12)13/h4,6,8,10H,2-3,5,7H2,1H3
InChIKeyRQYHGNMCOQVPFH-UHFFFAOYSA-N
XLogP0.24
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[4-(methylamino)butyl]pyrimidin-4-one?
The IUPAC name of 3-[4-(methylamino)butyl]pyrimidin-4-one (CID 63793672) is 3-[4-(methylamino)butyl]pyrimidin-4-one.
What is the SMILES notation for 3-[4-(methylamino)butyl]pyrimidin-4-one?
The canonical SMILES for 3-[4-(methylamino)butyl]pyrimidin-4-one is CNCCCCn1cnccc1=O.
What is the InChIKey of 3-[4-(methylamino)butyl]pyrimidin-4-one?
The InChIKey is RQYHGNMCOQVPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-10-5-2-3-7-12-8-11-6-4-9(12)13/h4,6,8,10H,2-3,5,7H2,1H3.
What are the key properties of 3-[4-(methylamino)butyl]pyrimidin-4-one?
3-[4-(methylamino)butyl]pyrimidin-4-one has a molecular weight of 181.24 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)butyl]pyrimidin-4-one is sourced from PubChem (CID 63793672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).