5-bromo-6-chloro-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one

C9H6BrClF2N4O — CID 114583604

IUPAC5-bromo-6-chloro-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1Cc1nccn1C(F)F
InChIInChI=1S/C9H6BrClF2N4O/c10-6-7(11)15-4-16(8(6)18)3-5-14-1-2-17(5)9(12)13/h1-2,4,9H,3H2
InChIKeyPCQMUYBNIKNYLL-UHFFFAOYSA-N
MW339.53 g/mol
LogP2.30
Rot. Bonds3

About 5-bromo-6-chloro-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one

5-bromo-6-chloro-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one (PubChem CID 114583604) has the molecular formula C9H6BrClF2N4O and a molecular weight of 339.53 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one
PubChem CID114583604
Molecular FormulaC9H6BrClF2N4O
Molecular Weight339.53 g/mol
Exact Mass337.94
IUPAC Name5-bromo-6-chloro-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1Cc1nccn1C(F)F
InChIInChI=1S/C9H6BrClF2N4O/c10-6-7(11)15-4-16(8(6)18)3-5-14-1-2-17(5)9(12)13/h1-2,4,9H,3H2
InChIKeyPCQMUYBNIKNYLL-UHFFFAOYSA-N
XLogP2.30
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.53
LogP ≤ 52.30
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-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one (CID 114583604) is 5-bromo-6-chloro-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1Cc1nccn1C(F)F.
What is the InChIKey of 5-bromo-6-chloro-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one?
The InChIKey is PCQMUYBNIKNYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClF2N4O/c10-6-7(11)15-4-16(8(6)18)3-5-14-1-2-17(5)9(12)13/h1-2,4,9H,3H2.
What are the key properties of 5-bromo-6-chloro-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one?
5-bromo-6-chloro-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one has a molecular weight of 339.53 g/mol, XLogP of 2.30, 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-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 114583604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).