5,6-dichloro-3-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-one

C9H7Cl2N3O2 — CID 114583187

IUPAC5,6-dichloro-3-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-one
SMILESCc1cc(Cn2cnc(Cl)c(Cl)c2=O)on1
InChIInChI=1S/C9H7Cl2N3O2/c1-5-2-6(16-13-5)3-14-4-12-8(11)7(10)9(14)15/h2,4H,3H2,1H3
InChIKeyLDEKRHCYULURJH-UHFFFAOYSA-N
MW260.08 g/mol
LogP1.89
Rot. Bonds2

About 5,6-dichloro-3-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-one

5,6-dichloro-3-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-one (PubChem CID 114583187) has the molecular formula C9H7Cl2N3O2 and a molecular weight of 260.08 g/mol. Its IUPAC name is 5,6-dichloro-3-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-one
PubChem CID114583187
Molecular FormulaC9H7Cl2N3O2
Molecular Weight260.08 g/mol
Exact Mass258.99
IUPAC Name5,6-dichloro-3-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-one
SMILESCc1cc(Cn2cnc(Cl)c(Cl)c2=O)on1
InChIInChI=1S/C9H7Cl2N3O2/c1-5-2-6(16-13-5)3-14-4-12-8(11)7(10)9(14)15/h2,4H,3H2,1H3
InChIKeyLDEKRHCYULURJH-UHFFFAOYSA-N
XLogP1.89
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.08
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-one (CID 114583187) is 5,6-dichloro-3-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-one is Cc1cc(Cn2cnc(Cl)c(Cl)c2=O)on1.
What is the InChIKey of 5,6-dichloro-3-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-one?
The InChIKey is LDEKRHCYULURJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3O2/c1-5-2-6(16-13-5)3-14-4-12-8(11)7(10)9(14)15/h2,4H,3H2,1H3.
What are the key properties of 5,6-dichloro-3-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-one?
5,6-dichloro-3-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-one has a molecular weight of 260.08 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114583187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).