3-[(2-chloroquinolin-3-yl)methyl]-5-iodopyrimidin-4-one

C14H9ClIN3O — CID 66308017

IUPAC3-[(2-chloroquinolin-3-yl)methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C14H9ClIN3O/c15-13-10(5-9-3-1-2-4-12(9)18-13)7-19-8-17-6-11(16)14(19)20/h1-6,8H,7H2
InChIKeySMJXMUACHJLYEI-UHFFFAOYSA-N
MW397.60 g/mol
LogP3.10
Rot. Bonds2

About 3-[(2-chloroquinolin-3-yl)methyl]-5-iodopyrimidin-4-one

3-[(2-chloroquinolin-3-yl)methyl]-5-iodopyrimidin-4-one (PubChem CID 66308017) has the molecular formula C14H9ClIN3O and a molecular weight of 397.60 g/mol. Its IUPAC name is 3-[(2-chloroquinolin-3-yl)methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-chloroquinolin-3-yl)methyl]-5-iodopyrimidin-4-one
PubChem CID66308017
Molecular FormulaC14H9ClIN3O
Molecular Weight397.60 g/mol
Exact Mass396.95
IUPAC Name3-[(2-chloroquinolin-3-yl)methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C14H9ClIN3O/c15-13-10(5-9-3-1-2-4-12(9)18-13)7-19-8-17-6-11(16)14(19)20/h1-6,8H,7H2
InChIKeySMJXMUACHJLYEI-UHFFFAOYSA-N
XLogP3.10
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.60
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroquinolin-3-yl)methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[(2-chloroquinolin-3-yl)methyl]-5-iodopyrimidin-4-one (CID 66308017) is 3-[(2-chloroquinolin-3-yl)methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[(2-chloroquinolin-3-yl)methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[(2-chloroquinolin-3-yl)methyl]-5-iodopyrimidin-4-one is O=c1c(I)cncn1Cc1cc2ccccc2nc1Cl.
What is the InChIKey of 3-[(2-chloroquinolin-3-yl)methyl]-5-iodopyrimidin-4-one?
The InChIKey is SMJXMUACHJLYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClIN3O/c15-13-10(5-9-3-1-2-4-12(9)18-13)7-19-8-17-6-11(16)14(19)20/h1-6,8H,7H2.
What are the key properties of 3-[(2-chloroquinolin-3-yl)methyl]-5-iodopyrimidin-4-one?
3-[(2-chloroquinolin-3-yl)methyl]-5-iodopyrimidin-4-one has a molecular weight of 397.60 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroquinolin-3-yl)methyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66308017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).