3-[(3-bromo-2,6-difluorophenyl)methyl]-6-chloro-5-iodopyrimidin-4-one

C11H5BrClF2IN2O — CID 106269509

IUPAC3-[(3-bromo-2,6-difluorophenyl)methyl]-6-chloro-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C11H5BrClF2IN2O/c12-6-1-2-7(14)5(8(6)15)3-18-4-17-10(13)9(16)11(18)19/h1-2,4H,3H2
InChIKeySKNIKYRDMSNZRI-UHFFFAOYSA-N
MW461.43 g/mol
LogP3.59
Rot. Bonds2

About 3-[(3-bromo-2,6-difluorophenyl)methyl]-6-chloro-5-iodopyrimidin-4-one

3-[(3-bromo-2,6-difluorophenyl)methyl]-6-chloro-5-iodopyrimidin-4-one (PubChem CID 106269509) has the molecular formula C11H5BrClF2IN2O and a molecular weight of 461.43 g/mol. Its IUPAC name is 3-[(3-bromo-2,6-difluorophenyl)methyl]-6-chloro-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-bromo-2,6-difluorophenyl)methyl]-6-chloro-5-iodopyrimidin-4-one
PubChem CID106269509
Molecular FormulaC11H5BrClF2IN2O
Molecular Weight461.43 g/mol
Exact Mass459.83
IUPAC Name3-[(3-bromo-2,6-difluorophenyl)methyl]-6-chloro-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C11H5BrClF2IN2O/c12-6-1-2-7(14)5(8(6)15)3-18-4-17-10(13)9(16)11(18)19/h1-2,4H,3H2
InChIKeySKNIKYRDMSNZRI-UHFFFAOYSA-N
XLogP3.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one
CID 114584062
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-chloropyrazin-2-one
CID 114166476
3-[(5-bromofuran-2-yl)methyl]-6-chloro-5-iodopyrimidin-4-one
CID 114583838
6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one
CID 114584111
6-chloro-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-iodopyrimidin-4-one
CID 114584029
6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one
CID 114583825
1-[(3-bromo-2,6-difluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one
CID 106270643
6-chloro-3-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one
CID 114583947
6-chloro-3-[2-(dimethylamino)ethyl]-5-iodopyrimidin-4-one
CID 114584064
6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one
CID 114166631
5-bromo-3-[(4-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-one
CID 68840357
5-bromo-3-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-one
CID 66308093

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methyl]-6-chloro-5-iodopyrimidin-4-one?
The IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methyl]-6-chloro-5-iodopyrimidin-4-one (CID 106269509) is 3-[(3-bromo-2,6-difluorophenyl)methyl]-6-chloro-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[(3-bromo-2,6-difluorophenyl)methyl]-6-chloro-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[(3-bromo-2,6-difluorophenyl)methyl]-6-chloro-5-iodopyrimidin-4-one is O=c1c(I)c(Cl)ncn1Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 3-[(3-bromo-2,6-difluorophenyl)methyl]-6-chloro-5-iodopyrimidin-4-one?
The InChIKey is SKNIKYRDMSNZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrClF2IN2O/c12-6-1-2-7(14)5(8(6)15)3-18-4-17-10(13)9(16)11(18)19/h1-2,4H,3H2.
What are the key properties of 3-[(3-bromo-2,6-difluorophenyl)methyl]-6-chloro-5-iodopyrimidin-4-one?
3-[(3-bromo-2,6-difluorophenyl)methyl]-6-chloro-5-iodopyrimidin-4-one has a molecular weight of 461.43 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2,6-difluorophenyl)methyl]-6-chloro-5-iodopyrimidin-4-one is sourced from PubChem (CID 106269509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).