2-anilino-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one

C12H12IN3O2 — CID 136773784

IUPAC2-anilino-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1nc(Nc2ccccc2)[nH]c(=O)c1I
InChIInChI=1S/C12H12IN3O2/c1-18-7-9-10(13)11(17)16-12(15-9)14-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,14,15,16,17)
InChIKeyTZJXYUZEOKGBAS-UHFFFAOYSA-N
MW357.15 g/mol
LogP2.26
Rot. Bonds4

About 2-anilino-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one

2-anilino-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136773784) has the molecular formula C12H12IN3O2 and a molecular weight of 357.15 g/mol. Its IUPAC name is 2-anilino-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-anilino-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one
PubChem CID136773784
Molecular FormulaC12H12IN3O2
Molecular Weight357.15 g/mol
Exact Mass357.00
IUPAC Name2-anilino-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1nc(Nc2ccccc2)[nH]c(=O)c1I
InChIInChI=1S/C12H12IN3O2/c1-18-7-9-10(13)11(17)16-12(15-9)14-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,14,15,16,17)
InChIKeyTZJXYUZEOKGBAS-UHFFFAOYSA-N
XLogP2.26
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 52.26
H-Bond Donors ≤ 52
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 2-anilino-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-anilino-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one (CID 136773784) is 2-anilino-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-anilino-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-anilino-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one is COCc1nc(Nc2ccccc2)[nH]c(=O)c1I.
What is the InChIKey of 2-anilino-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is TZJXYUZEOKGBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O2/c1-18-7-9-10(13)11(17)16-12(15-9)14-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,14,15,16,17).
What are the key properties of 2-anilino-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one?
2-anilino-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 357.15 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136773784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).