6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one

C9H6ClIN2O2 — CID 114584111

IUPAC6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1Cc1ccoc1
InChIInChI=1S/C9H6ClIN2O2/c10-8-7(11)9(14)13(5-12-8)3-6-1-2-15-4-6/h1-2,4-5H,3H2
InChIKeyJYSFUPLPFKERAW-UHFFFAOYSA-N
MW336.52 g/mol
LogP2.14
Rot. Bonds2

About 6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one

6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one (PubChem CID 114584111) has the molecular formula C9H6ClIN2O2 and a molecular weight of 336.52 g/mol. Its IUPAC name is 6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one
PubChem CID114584111
Molecular FormulaC9H6ClIN2O2
Molecular Weight336.52 g/mol
Exact Mass335.92
IUPAC Name6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1Cc1ccoc1
InChIInChI=1S/C9H6ClIN2O2/c10-8-7(11)9(14)13(5-12-8)3-6-1-2-15-4-6/h1-2,4-5H,3H2
InChIKeyJYSFUPLPFKERAW-UHFFFAOYSA-N
XLogP2.14
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one (CID 114584111) is 6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one is O=c1c(I)c(Cl)ncn1Cc1ccoc1.
What is the InChIKey of 6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one?
The InChIKey is JYSFUPLPFKERAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClIN2O2/c10-8-7(11)9(14)13(5-12-8)3-6-1-2-15-4-6/h1-2,4-5H,3H2.
What are the key properties of 6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one?
6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one has a molecular weight of 336.52 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 114584111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).