5-bromo-6-chloro-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one

C12H17BrClN3O2 — CID 114583672

IUPAC5-bromo-6-chloro-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one
SMILESCC(C)N1CCOC(Cn2cnc(Cl)c(Br)c2=O)C1
InChIInChI=1S/C12H17BrClN3O2/c1-8(2)16-3-4-19-9(5-16)6-17-7-15-11(14)10(13)12(17)18/h7-9H,3-6H2,1-2H3
InChIKeyWJMCCUCSIWQBDL-UHFFFAOYSA-N
MW350.64 g/mol
LogP1.77
Rot. Bonds3

About 5-bromo-6-chloro-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one

5-bromo-6-chloro-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one (PubChem CID 114583672) has the molecular formula C12H17BrClN3O2 and a molecular weight of 350.64 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one
PubChem CID114583672
Molecular FormulaC12H17BrClN3O2
Molecular Weight350.64 g/mol
Exact Mass349.02
IUPAC Name5-bromo-6-chloro-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one
SMILESCC(C)N1CCOC(Cn2cnc(Cl)c(Br)c2=O)C1
InChIInChI=1S/C12H17BrClN3O2/c1-8(2)16-3-4-19-9(5-16)6-17-7-15-11(14)10(13)12(17)18/h7-9H,3-6H2,1-2H3
InChIKeyWJMCCUCSIWQBDL-UHFFFAOYSA-N
XLogP1.77
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one (CID 114583672) is 5-bromo-6-chloro-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one is CC(C)N1CCOC(Cn2cnc(Cl)c(Br)c2=O)C1.
What is the InChIKey of 5-bromo-6-chloro-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one?
The InChIKey is WJMCCUCSIWQBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN3O2/c1-8(2)16-3-4-19-9(5-16)6-17-7-15-11(14)10(13)12(17)18/h7-9H,3-6H2,1-2H3.
What are the key properties of 5-bromo-6-chloro-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one?
5-bromo-6-chloro-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one has a molecular weight of 350.64 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114583672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).