6-chloro-3-(2-cyclopropylethyl)-5-iodopyrimidin-4-one

C9H10ClIN2O — CID 114584058

IUPAC6-chloro-3-(2-cyclopropylethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCC1CC1
InChIInChI=1S/C9H10ClIN2O/c10-8-7(11)9(14)13(5-12-8)4-3-6-1-2-6/h5-6H,1-4H2
InChIKeyLKDNJOUYNOULSY-UHFFFAOYSA-N
MW324.55 g/mol
LogP2.30
Rot. Bonds3

About 6-chloro-3-(2-cyclopropylethyl)-5-iodopyrimidin-4-one

6-chloro-3-(2-cyclopropylethyl)-5-iodopyrimidin-4-one (PubChem CID 114584058) has the molecular formula C9H10ClIN2O and a molecular weight of 324.55 g/mol. Its IUPAC name is 6-chloro-3-(2-cyclopropylethyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2-cyclopropylethyl)-5-iodopyrimidin-4-one
PubChem CID114584058
Molecular FormulaC9H10ClIN2O
Molecular Weight324.55 g/mol
Exact Mass323.95
IUPAC Name6-chloro-3-(2-cyclopropylethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCC1CC1
InChIInChI=1S/C9H10ClIN2O/c10-8-7(11)9(14)13(5-12-8)4-3-6-1-2-6/h5-6H,1-4H2
InChIKeyLKDNJOUYNOULSY-UHFFFAOYSA-N
XLogP2.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.55
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-cyclopropylethyl)-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2-cyclopropylethyl)-5-iodopyrimidin-4-one (CID 114584058) is 6-chloro-3-(2-cyclopropylethyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2-cyclopropylethyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2-cyclopropylethyl)-5-iodopyrimidin-4-one is O=c1c(I)c(Cl)ncn1CCC1CC1.
What is the InChIKey of 6-chloro-3-(2-cyclopropylethyl)-5-iodopyrimidin-4-one?
The InChIKey is LKDNJOUYNOULSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClIN2O/c10-8-7(11)9(14)13(5-12-8)4-3-6-1-2-6/h5-6H,1-4H2.
What are the key properties of 6-chloro-3-(2-cyclopropylethyl)-5-iodopyrimidin-4-one?
6-chloro-3-(2-cyclopropylethyl)-5-iodopyrimidin-4-one has a molecular weight of 324.55 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-cyclopropylethyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 114584058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).