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

C9H15N3O — CID 63768662

IUPAC3-[3-(methylamino)butyl]pyrimidin-4-one
SMILESCNC(C)CCn1cnccc1=O
InChIInChI=1S/C9H15N3O/c1-8(10-2)4-6-12-7-11-5-3-9(12)13/h3,5,7-8,10H,4,6H2,1-2H3
InChIKeyNWWACEKPGAFLBN-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.24
Rot. Bonds4

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

3-[3-(methylamino)butyl]pyrimidin-4-one (PubChem CID 63768662) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-[3-(methylamino)butyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(methylamino)butyl]pyrimidin-4-one
PubChem CID63768662
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name3-[3-(methylamino)butyl]pyrimidin-4-one
SMILESCNC(C)CCn1cnccc1=O
InChIInChI=1S/C9H15N3O/c1-8(10-2)4-6-12-7-11-5-3-9(12)13/h3,5,7-8,10H,4,6H2,1-2H3
InChIKeyNWWACEKPGAFLBN-UHFFFAOYSA-N
XLogP0.24
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)butyl]pyrimidin-4-one?
The IUPAC name of 3-[3-(methylamino)butyl]pyrimidin-4-one (CID 63768662) is 3-[3-(methylamino)butyl]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(methylamino)butyl]pyrimidin-4-one?
The canonical SMILES for 3-[3-(methylamino)butyl]pyrimidin-4-one is CNC(C)CCn1cnccc1=O.
What is the InChIKey of 3-[3-(methylamino)butyl]pyrimidin-4-one?
The InChIKey is NWWACEKPGAFLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-8(10-2)4-6-12-7-11-5-3-9(12)13/h3,5,7-8,10H,4,6H2,1-2H3.
What are the key properties of 3-[3-(methylamino)butyl]pyrimidin-4-one?
3-[3-(methylamino)butyl]pyrimidin-4-one has a molecular weight of 181.24 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)butyl]pyrimidin-4-one is sourced from PubChem (CID 63768662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).