1-[2-(3-methylbutylamino)ethyl]pyrimidin-2-one

C11H19N3O — CID 62563123

IUPAC1-[2-(3-methylbutylamino)ethyl]pyrimidin-2-one
SMILESCC(C)CCNCCn1cccnc1=O
InChIInChI=1S/C11H19N3O/c1-10(2)4-6-12-7-9-14-8-3-5-13-11(14)15/h3,5,8,10,12H,4,6-7,9H2,1-2H3
InChIKeyQAQHEOSHGUFDEQ-UHFFFAOYSA-N
MW209.29 g/mol
LogP0.88
Rot. Bonds6

About 1-[2-(3-methylbutylamino)ethyl]pyrimidin-2-one

1-[2-(3-methylbutylamino)ethyl]pyrimidin-2-one (PubChem CID 62563123) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-[2-(3-methylbutylamino)ethyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(3-methylbutylamino)ethyl]pyrimidin-2-one
PubChem CID62563123
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name1-[2-(3-methylbutylamino)ethyl]pyrimidin-2-one
SMILESCC(C)CCNCCn1cccnc1=O
InChIInChI=1S/C11H19N3O/c1-10(2)4-6-12-7-9-14-8-3-5-13-11(14)15/h3,5,8,10,12H,4,6-7,9H2,1-2H3
InChIKeyQAQHEOSHGUFDEQ-UHFFFAOYSA-N
XLogP0.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.88
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 1-[2-(3-methylbutylamino)ethyl]pyrimidin-2-one?
The IUPAC name of 1-[2-(3-methylbutylamino)ethyl]pyrimidin-2-one (CID 62563123) is 1-[2-(3-methylbutylamino)ethyl]pyrimidin-2-one.
What is the SMILES notation for 1-[2-(3-methylbutylamino)ethyl]pyrimidin-2-one?
The canonical SMILES for 1-[2-(3-methylbutylamino)ethyl]pyrimidin-2-one is CC(C)CCNCCn1cccnc1=O.
What is the InChIKey of 1-[2-(3-methylbutylamino)ethyl]pyrimidin-2-one?
The InChIKey is QAQHEOSHGUFDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-10(2)4-6-12-7-9-14-8-3-5-13-11(14)15/h3,5,8,10,12H,4,6-7,9H2,1-2H3.
What are the key properties of 1-[2-(3-methylbutylamino)ethyl]pyrimidin-2-one?
1-[2-(3-methylbutylamino)ethyl]pyrimidin-2-one has a molecular weight of 209.29 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutylamino)ethyl]pyrimidin-2-one is sourced from PubChem (CID 62563123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).