5-bromo-3-[2-(cyclopropylmethylamino)ethyl]-2-methylpyrimidin-4-one

C11H16BrN3O — CID 66308195

IUPAC5-bromo-3-[2-(cyclopropylmethylamino)ethyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCNCC1CC1
InChIInChI=1S/C11H16BrN3O/c1-8-14-7-10(12)11(16)15(8)5-4-13-6-9-2-3-9/h7,9,13H,2-6H2,1H3
InChIKeyAVECCEWVWTYJMM-UHFFFAOYSA-N
MW286.17 g/mol
LogP1.31
Rot. Bonds5

About 5-bromo-3-[2-(cyclopropylmethylamino)ethyl]-2-methylpyrimidin-4-one

5-bromo-3-[2-(cyclopropylmethylamino)ethyl]-2-methylpyrimidin-4-one (PubChem CID 66308195) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is 5-bromo-3-[2-(cyclopropylmethylamino)ethyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(cyclopropylmethylamino)ethyl]-2-methylpyrimidin-4-one
PubChem CID66308195
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name5-bromo-3-[2-(cyclopropylmethylamino)ethyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCNCC1CC1
InChIInChI=1S/C11H16BrN3O/c1-8-14-7-10(12)11(16)15(8)5-4-13-6-9-2-3-9/h7,9,13H,2-6H2,1H3
InChIKeyAVECCEWVWTYJMM-UHFFFAOYSA-N
XLogP1.31
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 51.31
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 5-bromo-3-[2-(cyclopropylmethylamino)ethyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(cyclopropylmethylamino)ethyl]-2-methylpyrimidin-4-one (CID 66308195) is 5-bromo-3-[2-(cyclopropylmethylamino)ethyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(cyclopropylmethylamino)ethyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(cyclopropylmethylamino)ethyl]-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1CCNCC1CC1.
What is the InChIKey of 5-bromo-3-[2-(cyclopropylmethylamino)ethyl]-2-methylpyrimidin-4-one?
The InChIKey is AVECCEWVWTYJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-8-14-7-10(12)11(16)15(8)5-4-13-6-9-2-3-9/h7,9,13H,2-6H2,1H3.
What are the key properties of 5-bromo-3-[2-(cyclopropylmethylamino)ethyl]-2-methylpyrimidin-4-one?
5-bromo-3-[2-(cyclopropylmethylamino)ethyl]-2-methylpyrimidin-4-one has a molecular weight of 286.17 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(cyclopropylmethylamino)ethyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66308195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).