5-iodo-4-methyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one

C9H8IN3O — CID 136984656

IUPAC5-iodo-4-methyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc[nH]2)[nH]c(=O)c1I
InChIInChI=1S/C9H8IN3O/c1-5-7(10)9(14)13-8(12-5)6-3-2-4-11-6/h2-4,11H,1H3,(H,12,13,14)
InChIKeyMWBGSJDIGSKZRB-UHFFFAOYSA-N
MW301.09 g/mol
LogP1.68
Rot. Bonds1

About 5-iodo-4-methyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one

5-iodo-4-methyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one (PubChem CID 136984656) has the molecular formula C9H8IN3O and a molecular weight of 301.09 g/mol. Its IUPAC name is 5-iodo-4-methyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-methyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one
PubChem CID136984656
Molecular FormulaC9H8IN3O
Molecular Weight301.09 g/mol
Exact Mass300.97
IUPAC Name5-iodo-4-methyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc[nH]2)[nH]c(=O)c1I
InChIInChI=1S/C9H8IN3O/c1-5-7(10)9(14)13-8(12-5)6-3-2-4-11-6/h2-4,11H,1H3,(H,12,13,14)
InChIKeyMWBGSJDIGSKZRB-UHFFFAOYSA-N
XLogP1.68
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.09
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-phenyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one
CID 136984654
5-bromo-4-ethyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one
CID 136984660
2-(2-ethylpyrazol-3-yl)-5-iodo-4-methyl-1H-pyrimidin-6-one
CID 137005366
2,4-dimethyl-6-(1H-pyrrol-2-yl)-1,3,5-triazine
CID 170388279
2-(4-bromo-5-chlorothiophen-2-yl)-5-iodo-4-methyl-1H-pyrimidin-6-one
CID 136683089
4-(2,3-dichlorophenyl)-5-methyl-2-(1H-pyrrol-2-yl)-1H-imidazole
CID 150495232
5,6-dimethyl-3-(1H-pyrrol-2-yl)pyrazin-2-amine
CID 103341831
5-iodo-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)-4-methyl-1H-pyrimidin-6-one
CID 136980141
2-(1H-pyrrol-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 66984814
2-(1H-pyrrol-2-yl)-1H-imidazole-5-carbaldehyde
CID 87405990
4-amino-6-(1H-pyrrol-2-yl)-1H-pyrimidin-2-one
CID 175072034
5-bromo-2-(1H-pyrrol-2-yl)-1H-imidazole
CID 141387569

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-methyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-methyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one (CID 136984656) is 5-iodo-4-methyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-methyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-methyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one is Cc1nc(-c2ccc[nH]2)[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-methyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one?
The InChIKey is MWBGSJDIGSKZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3O/c1-5-7(10)9(14)13-8(12-5)6-3-2-4-11-6/h2-4,11H,1H3,(H,12,13,14).
What are the key properties of 5-iodo-4-methyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one?
5-iodo-4-methyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one has a molecular weight of 301.09 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-methyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136984656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).