3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one

C12H21N3O — CID 63793323

IUPAC3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one
SMILESCC(C)CNCCCCn1cnccc1=O
InChIInChI=1S/C12H21N3O/c1-11(2)9-13-6-3-4-8-15-10-14-7-5-12(15)16/h5,7,10-11,13H,3-4,6,8-9H2,1-2H3
InChIKeyGJIHQPDIEUZZEY-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.27
Rot. Bonds7

About 3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one

3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one (PubChem CID 63793323) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one
PubChem CID63793323
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one
SMILESCC(C)CNCCCCn1cnccc1=O
InChIInChI=1S/C12H21N3O/c1-11(2)9-13-6-3-4-8-15-10-14-7-5-12(15)16/h5,7,10-11,13H,3-4,6,8-9H2,1-2H3
InChIKeyGJIHQPDIEUZZEY-UHFFFAOYSA-N
XLogP1.27
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.27
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-(2-methylpropylamino)butyl]pyrimidin-4-one?
The IUPAC name of 3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one (CID 63793323) is 3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one.
What is the SMILES notation for 3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one?
The canonical SMILES for 3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one is CC(C)CNCCCCn1cnccc1=O.
What is the InChIKey of 3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one?
The InChIKey is GJIHQPDIEUZZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-11(2)9-13-6-3-4-8-15-10-14-7-5-12(15)16/h5,7,10-11,13H,3-4,6,8-9H2,1-2H3.
What are the key properties of 3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one?
3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one has a molecular weight of 223.32 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one is sourced from PubChem (CID 63793323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).