3-[(5-bromofuran-2-yl)methyl]-6-chloro-5-iodopyrimidin-4-one

C9H5BrClIN2O2 — CID 114583838

IUPAC3-[(5-bromofuran-2-yl)methyl]-6-chloro-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1Cc1ccc(Br)o1
InChIInChI=1S/C9H5BrClIN2O2/c10-6-2-1-5(16-6)3-14-4-13-8(11)7(12)9(14)15/h1-2,4H,3H2
InChIKeyFXEYQWKDMMRCPV-UHFFFAOYSA-N
MW415.41 g/mol
LogP2.91
Rot. Bonds2

About 3-[(5-bromofuran-2-yl)methyl]-6-chloro-5-iodopyrimidin-4-one

3-[(5-bromofuran-2-yl)methyl]-6-chloro-5-iodopyrimidin-4-one (PubChem CID 114583838) has the molecular formula C9H5BrClIN2O2 and a molecular weight of 415.41 g/mol. Its IUPAC name is 3-[(5-bromofuran-2-yl)methyl]-6-chloro-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-bromofuran-2-yl)methyl]-6-chloro-5-iodopyrimidin-4-one
PubChem CID114583838
Molecular FormulaC9H5BrClIN2O2
Molecular Weight415.41 g/mol
Exact Mass413.83
IUPAC Name3-[(5-bromofuran-2-yl)methyl]-6-chloro-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1Cc1ccc(Br)o1
InChIInChI=1S/C9H5BrClIN2O2/c10-6-2-1-5(16-6)3-14-4-13-8(11)7(12)9(14)15/h1-2,4H,3H2
InChIKeyFXEYQWKDMMRCPV-UHFFFAOYSA-N
XLogP2.91
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(5-bromofuran-2-yl)methyl]-6-chloro-5-iodopyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one
CID 114584111
6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one
CID 114583825
3-[(3-bromo-2,6-difluorophenyl)methyl]-6-chloro-5-iodopyrimidin-4-one
CID 106269509
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-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one
CID 114584062
6-chloro-5-iodo-3-[(1-methyltriazol-4-yl)methyl]pyrimidin-4-one
CID 107052072
6-chloro-3-[(3-ethylimidazol-4-yl)methyl]-5-iodopyrimidin-4-one
CID 114584148
6-chloro-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-iodopyrimidin-4-one
CID 114584012
3-[(5-bromofuran-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66343172
6-chloro-5-iodo-3-(2-piperidin-1-ylethyl)pyrimidin-4-one
CID 114583830
6-chloro-5-iodo-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 114584007

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromofuran-2-yl)methyl]-6-chloro-5-iodopyrimidin-4-one?
The IUPAC name of 3-[(5-bromofuran-2-yl)methyl]-6-chloro-5-iodopyrimidin-4-one (CID 114583838) is 3-[(5-bromofuran-2-yl)methyl]-6-chloro-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[(5-bromofuran-2-yl)methyl]-6-chloro-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[(5-bromofuran-2-yl)methyl]-6-chloro-5-iodopyrimidin-4-one is O=c1c(I)c(Cl)ncn1Cc1ccc(Br)o1.
What is the InChIKey of 3-[(5-bromofuran-2-yl)methyl]-6-chloro-5-iodopyrimidin-4-one?
The InChIKey is FXEYQWKDMMRCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClIN2O2/c10-6-2-1-5(16-6)3-14-4-13-8(11)7(12)9(14)15/h1-2,4H,3H2.
What are the key properties of 3-[(5-bromofuran-2-yl)methyl]-6-chloro-5-iodopyrimidin-4-one?
3-[(5-bromofuran-2-yl)methyl]-6-chloro-5-iodopyrimidin-4-one has a molecular weight of 415.41 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromofuran-2-yl)methyl]-6-chloro-5-iodopyrimidin-4-one is sourced from PubChem (CID 114583838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).