6-chloro-3-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one

C10H6Cl2IN3O — CID 114583947

IUPAC6-chloro-3-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1Cc1ccncc1Cl
InChIInChI=1S/C10H6Cl2IN3O/c11-7-3-14-2-1-6(7)4-16-5-15-9(12)8(13)10(16)17/h1-3,5H,4H2
InChIKeyMILPIXAQIPNICC-UHFFFAOYSA-N
MW381.99 g/mol
LogP2.60
Rot. Bonds2

About 6-chloro-3-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one

6-chloro-3-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one (PubChem CID 114583947) has the molecular formula C10H6Cl2IN3O and a molecular weight of 381.99 g/mol. Its IUPAC name is 6-chloro-3-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one
PubChem CID114583947
Molecular FormulaC10H6Cl2IN3O
Molecular Weight381.99 g/mol
Exact Mass380.89
IUPAC Name6-chloro-3-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1Cc1ccncc1Cl
InChIInChI=1S/C10H6Cl2IN3O/c11-7-3-14-2-1-6(7)4-16-5-15-9(12)8(13)10(16)17/h1-3,5H,4H2
InChIKeyMILPIXAQIPNICC-UHFFFAOYSA-N
XLogP2.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.99
LogP ≤ 52.60
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-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one (CID 114583947) is 6-chloro-3-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one is O=c1c(I)c(Cl)ncn1Cc1ccncc1Cl.
What is the InChIKey of 6-chloro-3-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one?
The InChIKey is MILPIXAQIPNICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2IN3O/c11-7-3-14-2-1-6(7)4-16-5-15-9(12)8(13)10(16)17/h1-3,5H,4H2.
What are the key properties of 6-chloro-3-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one?
6-chloro-3-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one has a molecular weight of 381.99 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 114583947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).