5-bromo-6-chloro-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one

C11H14BrClN2O2 — CID 114583369

IUPAC5-bromo-6-chloro-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CCCC1CCCO1
InChIInChI=1S/C11H14BrClN2O2/c12-9-10(13)14-7-15(11(9)16)5-1-3-8-4-2-6-17-8/h7-8H,1-6H2
InChIKeyMFQJVXCMVZNZFD-UHFFFAOYSA-N
MW321.60 g/mol
LogP2.62
Rot. Bonds4

About 5-bromo-6-chloro-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one

5-bromo-6-chloro-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one (PubChem CID 114583369) has the molecular formula C11H14BrClN2O2 and a molecular weight of 321.60 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one
PubChem CID114583369
Molecular FormulaC11H14BrClN2O2
Molecular Weight321.60 g/mol
Exact Mass319.99
IUPAC Name5-bromo-6-chloro-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CCCC1CCCO1
InChIInChI=1S/C11H14BrClN2O2/c12-9-10(13)14-7-15(11(9)16)5-1-3-8-4-2-6-17-8/h7-8H,1-6H2
InChIKeyMFQJVXCMVZNZFD-UHFFFAOYSA-N
XLogP2.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.60
LogP ≤ 52.62
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-(oxolan-2-yl)propyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one (CID 114583369) is 5-bromo-6-chloro-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1CCCC1CCCO1.
What is the InChIKey of 5-bromo-6-chloro-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one?
The InChIKey is MFQJVXCMVZNZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2O2/c12-9-10(13)14-7-15(11(9)16)5-1-3-8-4-2-6-17-8/h7-8H,1-6H2.
What are the key properties of 5-bromo-6-chloro-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one?
5-bromo-6-chloro-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one has a molecular weight of 321.60 g/mol, XLogP of 2.62, 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-(oxolan-2-yl)propyl]pyrimidin-4-one is sourced from PubChem (CID 114583369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).