6-chloro-5-iodo-3-(3-methoxypropyl)pyrimidin-4-one

C8H10ClIN2O2 — CID 114583873

IUPAC6-chloro-5-iodo-3-(3-methoxypropyl)pyrimidin-4-one
SMILESCOCCCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C8H10ClIN2O2/c1-14-4-2-3-12-5-11-7(9)6(10)8(12)13/h5H,2-4H2,1H3
InChIKeyVORCZMMQEXBGII-UHFFFAOYSA-N
MW328.54 g/mol
LogP1.54
Rot. Bonds4

About 6-chloro-5-iodo-3-(3-methoxypropyl)pyrimidin-4-one

6-chloro-5-iodo-3-(3-methoxypropyl)pyrimidin-4-one (PubChem CID 114583873) has the molecular formula C8H10ClIN2O2 and a molecular weight of 328.54 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-(3-methoxypropyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-(3-methoxypropyl)pyrimidin-4-one
PubChem CID114583873
Molecular FormulaC8H10ClIN2O2
Molecular Weight328.54 g/mol
Exact Mass327.95
IUPAC Name6-chloro-5-iodo-3-(3-methoxypropyl)pyrimidin-4-one
SMILESCOCCCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C8H10ClIN2O2/c1-14-4-2-3-12-5-11-7(9)6(10)8(12)13/h5H,2-4H2,1H3
InChIKeyVORCZMMQEXBGII-UHFFFAOYSA-N
XLogP1.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.54
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-iodo-3-(3-methoxypropyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-(3-methoxypropyl)pyrimidin-4-one (CID 114583873) is 6-chloro-5-iodo-3-(3-methoxypropyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-(3-methoxypropyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-(3-methoxypropyl)pyrimidin-4-one is COCCCn1cnc(Cl)c(I)c1=O.
What is the InChIKey of 6-chloro-5-iodo-3-(3-methoxypropyl)pyrimidin-4-one?
The InChIKey is VORCZMMQEXBGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClIN2O2/c1-14-4-2-3-12-5-11-7(9)6(10)8(12)13/h5H,2-4H2,1H3.
What are the key properties of 6-chloro-5-iodo-3-(3-methoxypropyl)pyrimidin-4-one?
6-chloro-5-iodo-3-(3-methoxypropyl)pyrimidin-4-one has a molecular weight of 328.54 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-iodo-3-(3-methoxypropyl)pyrimidin-4-one is sourced from PubChem (CID 114583873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).