3-[(3,6-dichloro-2-pyridinyl)methyl]-5-iodo-6-methylpyrimidin-4-one

C11H8Cl2IN3O — CID 66340007

IUPAC3-[(3,6-dichloro-2-pyridinyl)methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2nc(Cl)ccc2Cl)c(=O)c1I
InChIInChI=1S/C11H8Cl2IN3O/c1-6-10(14)11(18)17(5-15-6)4-8-7(12)2-3-9(13)16-8/h2-3,5H,4H2,1H3
InChIKeyJLBYJVBYVUBJGN-UHFFFAOYSA-N
MW396.02 g/mol
LogP2.91
Rot. Bonds2

About 3-[(3,6-dichloro-2-pyridinyl)methyl]-5-iodo-6-methylpyrimidin-4-one

3-[(3,6-dichloro-2-pyridinyl)methyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66340007) has the molecular formula C11H8Cl2IN3O and a molecular weight of 396.02 g/mol. Its IUPAC name is 3-[(3,6-dichloro-2-pyridinyl)methyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(3,6-dichloro-2-pyridinyl)methyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID66340007
Molecular FormulaC11H8Cl2IN3O
Molecular Weight396.02 g/mol
Exact Mass394.91
IUPAC Name3-[(3,6-dichloro-2-pyridinyl)methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2nc(Cl)ccc2Cl)c(=O)c1I
InChIInChI=1S/C11H8Cl2IN3O/c1-6-10(14)11(18)17(5-15-6)4-8-7(12)2-3-9(13)16-8/h2-3,5H,4H2,1H3
InChIKeyJLBYJVBYVUBJGN-UHFFFAOYSA-N
XLogP2.91
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.02
LogP ≤ 52.91
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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Related Compounds

N-[1-[(6-chloro-2-pyridinyl)methyl]-2-pyridinylidene]-2,2-difluoroacetamide
CID 150285403
N-[1-[(6-chloro-2-pyridinyl)methyl]-2-pyridinylidene]-2,2,3,3,3-pentafluoropropanamide
CID 152231348
N-[1-[(6-chloropyridin-2-yl)methyl]pyridin-2-ylidene]-2,2,2-trifluoroacetamide
CID 152567729
1-[(3,6-Dichloro-2-pyridinyl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 63280039
1-[(3,6-Dichloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one
CID 81318901
1-[(6-Chloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one
CID 81319277
2-(5-chloro-2-pyridinyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136279251
2-(3-chloro-2-pyridinyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136847768
1-[(3-Chloro-2-pyridinyl)methyl]-4-(diethylamino)-1,3,5-triazin-2-one
CID 57310493
1-[(6-chloropyridin-2-yl)methyl]pyridin-2(1H)-one
CID 57425780
2-(6-Chloro-pyridin-2-yl)-pyrimidin-4-ol
CID 58306280
N'-(6-chloro-5-iodo-2-methyl-3-pyridinyl)-N-ethyl-N-methylmethanimidamide
CID 117694981

Frequently Asked Questions

What is the IUPAC name of 3-[(3,6-dichloro-2-pyridinyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(3,6-dichloro-2-pyridinyl)methyl]-5-iodo-6-methylpyrimidin-4-one (CID 66340007) is 3-[(3,6-dichloro-2-pyridinyl)methyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(3,6-dichloro-2-pyridinyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(3,6-dichloro-2-pyridinyl)methyl]-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(Cc2nc(Cl)ccc2Cl)c(=O)c1I.
What is the InChIKey of 3-[(3,6-dichloro-2-pyridinyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is JLBYJVBYVUBJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2IN3O/c1-6-10(14)11(18)17(5-15-6)4-8-7(12)2-3-9(13)16-8/h2-3,5H,4H2,1H3.
What are the key properties of 3-[(3,6-dichloro-2-pyridinyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
3-[(3,6-dichloro-2-pyridinyl)methyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 396.02 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,6-dichloro-2-pyridinyl)methyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66340007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).