5-bromo-6-chloro-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one

C11H15BrClN3O — CID 114583362

IUPAC5-bromo-6-chloro-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CCCN1CCCC1
InChIInChI=1S/C11H15BrClN3O/c12-9-10(13)14-8-16(11(9)17)7-3-6-15-4-1-2-5-15/h8H,1-7H2
InChIKeyJTMXQULPBCBJSK-UHFFFAOYSA-N
MW320.62 g/mol
LogP2.15
Rot. Bonds4

About 5-bromo-6-chloro-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one

5-bromo-6-chloro-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one (PubChem CID 114583362) has the molecular formula C11H15BrClN3O and a molecular weight of 320.62 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one
PubChem CID114583362
Molecular FormulaC11H15BrClN3O
Molecular Weight320.62 g/mol
Exact Mass319.01
IUPAC Name5-bromo-6-chloro-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CCCN1CCCC1
InChIInChI=1S/C11H15BrClN3O/c12-9-10(13)14-8-16(11(9)17)7-3-6-15-4-1-2-5-15/h8H,1-7H2
InChIKeyJTMXQULPBCBJSK-UHFFFAOYSA-N
XLogP2.15
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.62
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one (CID 114583362) is 5-bromo-6-chloro-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1CCCN1CCCC1.
What is the InChIKey of 5-bromo-6-chloro-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one?
The InChIKey is JTMXQULPBCBJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClN3O/c12-9-10(13)14-8-16(11(9)17)7-3-6-15-4-1-2-5-15/h8H,1-7H2.
What are the key properties of 5-bromo-6-chloro-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one?
5-bromo-6-chloro-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one has a molecular weight of 320.62 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one is sourced from PubChem (CID 114583362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).