1-(6-chloro-5-pyrrol-1-ylpyrimidin-4-yl)oxypropan-2-one

C11H10ClN3O2 — CID 121223591

IUPAC1-(6-chloro-5-pyrrol-1-ylpyrimidin-4-yl)oxypropan-2-one
SMILESCC(=O)COc1ncnc(Cl)c1-n1cccc1
InChIInChI=1S/C11H10ClN3O2/c1-8(16)6-17-11-9(10(12)13-7-14-11)15-4-2-3-5-15/h2-5,7H,6H2,1H3
InChIKeyHKNGDFTXIWUUSQ-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.89
Rot. Bonds4

About 1-(6-chloro-5-pyrrol-1-ylpyrimidin-4-yl)oxypropan-2-one

1-(6-chloro-5-pyrrol-1-ylpyrimidin-4-yl)oxypropan-2-one (PubChem CID 121223591) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 1-(6-chloro-5-pyrrol-1-ylpyrimidin-4-yl)oxypropan-2-one.

Molecular Properties

Compound Name1-(6-chloro-5-pyrrol-1-ylpyrimidin-4-yl)oxypropan-2-one
PubChem CID121223591
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name1-(6-chloro-5-pyrrol-1-ylpyrimidin-4-yl)oxypropan-2-one
SMILESCC(=O)COc1ncnc(Cl)c1-n1cccc1
InChIInChI=1S/C11H10ClN3O2/c1-8(16)6-17-11-9(10(12)13-7-14-11)15-4-2-3-5-15/h2-5,7H,6H2,1H3
InChIKeyHKNGDFTXIWUUSQ-UHFFFAOYSA-N
XLogP1.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-pyrrol-1-ylpyrimidin-4-yl)oxypropan-2-one?
The IUPAC name of 1-(6-chloro-5-pyrrol-1-ylpyrimidin-4-yl)oxypropan-2-one (CID 121223591) is 1-(6-chloro-5-pyrrol-1-ylpyrimidin-4-yl)oxypropan-2-one.
What is the SMILES notation for 1-(6-chloro-5-pyrrol-1-ylpyrimidin-4-yl)oxypropan-2-one?
The canonical SMILES for 1-(6-chloro-5-pyrrol-1-ylpyrimidin-4-yl)oxypropan-2-one is CC(=O)COc1ncnc(Cl)c1-n1cccc1.
What is the InChIKey of 1-(6-chloro-5-pyrrol-1-ylpyrimidin-4-yl)oxypropan-2-one?
The InChIKey is HKNGDFTXIWUUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-8(16)6-17-11-9(10(12)13-7-14-11)15-4-2-3-5-15/h2-5,7H,6H2,1H3.
What are the key properties of 1-(6-chloro-5-pyrrol-1-ylpyrimidin-4-yl)oxypropan-2-one?
1-(6-chloro-5-pyrrol-1-ylpyrimidin-4-yl)oxypropan-2-one has a molecular weight of 251.67 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5-pyrrol-1-ylpyrimidin-4-yl)oxypropan-2-one is sourced from PubChem (CID 121223591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).