5-bromo-2-methyl-3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one

C10H14BrN3O — CID 66307989

IUPAC5-bromo-2-methyl-3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one
SMILESC=CCNCCn1c(C)ncc(Br)c1=O
InChIInChI=1S/C10H14BrN3O/c1-3-4-12-5-6-14-8(2)13-7-9(11)10(14)15/h3,7,12H,1,4-6H2,2H3
InChIKeyQUQSJMXJTQRCPB-UHFFFAOYSA-N
MW272.15 g/mol
LogP1.09
Rot. Bonds5

About 5-bromo-2-methyl-3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one

5-bromo-2-methyl-3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one (PubChem CID 66307989) has the molecular formula C10H14BrN3O and a molecular weight of 272.15 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one
PubChem CID66307989
Molecular FormulaC10H14BrN3O
Molecular Weight272.15 g/mol
Exact Mass271.03
IUPAC Name5-bromo-2-methyl-3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one
SMILESC=CCNCCn1c(C)ncc(Br)c1=O
InChIInChI=1S/C10H14BrN3O/c1-3-4-12-5-6-14-8(2)13-7-9(11)10(14)15/h3,7,12H,1,4-6H2,2H3
InChIKeyQUQSJMXJTQRCPB-UHFFFAOYSA-N
XLogP1.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one (CID 66307989) is 5-bromo-2-methyl-3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one is C=CCNCCn1c(C)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-2-methyl-3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one?
The InChIKey is QUQSJMXJTQRCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O/c1-3-4-12-5-6-14-8(2)13-7-9(11)10(14)15/h3,7,12H,1,4-6H2,2H3.
What are the key properties of 5-bromo-2-methyl-3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one?
5-bromo-2-methyl-3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one has a molecular weight of 272.15 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66307989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).