5-bromo-6-methyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one

C12H18BrN3O2 — CID 66308361

IUPAC5-bromo-6-methyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one
SMILESCc1ncn(CCNCC2CCCO2)c(=O)c1Br
InChIInChI=1S/C12H18BrN3O2/c1-9-11(13)12(17)16(8-15-9)5-4-14-7-10-3-2-6-18-10/h8,10,14H,2-7H2,1H3
InChIKeyAOCHMQWQUXQBCN-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.08
Rot. Bonds5

About 5-bromo-6-methyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one

5-bromo-6-methyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one (PubChem CID 66308361) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one
PubChem CID66308361
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name5-bromo-6-methyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one
SMILESCc1ncn(CCNCC2CCCO2)c(=O)c1Br
InChIInChI=1S/C12H18BrN3O2/c1-9-11(13)12(17)16(8-15-9)5-4-14-7-10-3-2-6-18-10/h8,10,14H,2-7H2,1H3
InChIKeyAOCHMQWQUXQBCN-UHFFFAOYSA-N
XLogP1.08
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-6-methyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one (CID 66308361) is 5-bromo-6-methyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one is Cc1ncn(CCNCC2CCCO2)c(=O)c1Br.
What is the InChIKey of 5-bromo-6-methyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one?
The InChIKey is AOCHMQWQUXQBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-9-11(13)12(17)16(8-15-9)5-4-14-7-10-3-2-6-18-10/h8,10,14H,2-7H2,1H3.
What are the key properties of 5-bromo-6-methyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one?
5-bromo-6-methyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one has a molecular weight of 316.20 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66308361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).