4-(2-chloro-5-methoxyanilino)-5-iodo-1H-pyrimidin-6-one

C11H9ClIN3O2 — CID 136990136

IUPAC4-(2-chloro-5-methoxyanilino)-5-iodo-1H-pyrimidin-6-one
SMILESCOc1ccc(Cl)c(Nc2nc[nH]c(=O)c2I)c1
InChIInChI=1S/C11H9ClIN3O2/c1-18-6-2-3-7(12)8(4-6)16-10-9(13)11(17)15-5-14-10/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyRMABCSAJRLMINL-UHFFFAOYSA-N
MW377.57 g/mol
LogP2.78
Rot. Bonds3

About 4-(2-chloro-5-methoxyanilino)-5-iodo-1H-pyrimidin-6-one

4-(2-chloro-5-methoxyanilino)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136990136) has the molecular formula C11H9ClIN3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxyanilino)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-chloro-5-methoxyanilino)-5-iodo-1H-pyrimidin-6-one
PubChem CID136990136
Molecular FormulaC11H9ClIN3O2
Molecular Weight377.57 g/mol
Exact Mass376.94
IUPAC Name4-(2-chloro-5-methoxyanilino)-5-iodo-1H-pyrimidin-6-one
SMILESCOc1ccc(Cl)c(Nc2nc[nH]c(=O)c2I)c1
InChIInChI=1S/C11H9ClIN3O2/c1-18-6-2-3-7(12)8(4-6)16-10-9(13)11(17)15-5-14-10/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyRMABCSAJRLMINL-UHFFFAOYSA-N
XLogP2.78
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-(2,5-dimethoxyanilino)-1H-pyrimidin-6-one
CID 136970505
4-(3-chloro-4-methoxyanilino)-5-iodo-1H-pyrimidin-6-one
CID 136990076
4-(4-chloro-2-fluoroanilino)-5-iodo-1H-pyrimidin-6-one
CID 136971036
4-(5-bromo-2-methylanilino)-5-iodo-1H-pyrimidin-6-one
CID 136970874
4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one
CID 135678123
5-iodo-4-[2-(2-methoxyethyl)anilino]-1H-pyrimidin-6-one
CID 136981205
5-bromo-4-N-(2-chloro-5-methoxyphenyl)pyrimidine-4,6-diamine
CID 114072136
5-chloro-4-(5-chloro-2-methoxyanilino)-1H-pyrimidin-6-one
CID 136970535
4-N-(2-chloro-5-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80791487
5-amino-6-(2-chloro-5-methoxyanilino)pyridine-3-carboxylic acid
CID 81440060
5-chloro-4-(2-methoxyanilino)-1H-pyrimidin-6-one
CID 136970500
4-[(5-amino-2-methoxyphenyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136979416

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxyanilino)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-chloro-5-methoxyanilino)-5-iodo-1H-pyrimidin-6-one (CID 136990136) is 4-(2-chloro-5-methoxyanilino)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-chloro-5-methoxyanilino)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-chloro-5-methoxyanilino)-5-iodo-1H-pyrimidin-6-one is COc1ccc(Cl)c(Nc2nc[nH]c(=O)c2I)c1.
What is the InChIKey of 4-(2-chloro-5-methoxyanilino)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is RMABCSAJRLMINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClIN3O2/c1-18-6-2-3-7(12)8(4-6)16-10-9(13)11(17)15-5-14-10/h2-5H,1H3,(H2,14,15,16,17).
What are the key properties of 4-(2-chloro-5-methoxyanilino)-5-iodo-1H-pyrimidin-6-one?
4-(2-chloro-5-methoxyanilino)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 377.57 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methoxyanilino)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136990136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).