4-(3-chloro-4-methoxyanilino)-5-iodo-1H-pyrimidin-6-one

C11H9ClIN3O2 — CID 136990076

IUPAC4-(3-chloro-4-methoxyanilino)-5-iodo-1H-pyrimidin-6-one
SMILESCOc1ccc(Nc2nc[nH]c(=O)c2I)cc1Cl
InChIInChI=1S/C11H9ClIN3O2/c1-18-8-3-2-6(4-7(8)12)16-10-9(13)11(17)15-5-14-10/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyJPMPZEAHDSUBCU-UHFFFAOYSA-N
MW377.57 g/mol
LogP2.78
Rot. Bonds3

About 4-(3-chloro-4-methoxyanilino)-5-iodo-1H-pyrimidin-6-one

4-(3-chloro-4-methoxyanilino)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136990076) has the molecular formula C11H9ClIN3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyanilino)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyanilino)-5-iodo-1H-pyrimidin-6-one
PubChem CID136990076
Molecular FormulaC11H9ClIN3O2
Molecular Weight377.57 g/mol
Exact Mass376.94
IUPAC Name4-(3-chloro-4-methoxyanilino)-5-iodo-1H-pyrimidin-6-one
SMILESCOc1ccc(Nc2nc[nH]c(=O)c2I)cc1Cl
InChIInChI=1S/C11H9ClIN3O2/c1-18-8-3-2-6(4-7(8)12)16-10-9(13)11(17)15-5-14-10/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyJPMPZEAHDSUBCU-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-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one
CID 136971055
4-(2-chloro-5-methoxyanilino)-5-iodo-1H-pyrimidin-6-one
CID 136990136
4-(4-fluoro-3-methylanilino)-5-iodo-1H-pyrimidin-6-one
CID 136971250
4-[3-(chloromethyl)anilino]-5-iodo-1H-pyrimidin-6-one
CID 136971867
N-[4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]phenyl]acetamide
CID 136970959
4-[(5-amino-2-methoxyphenyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136979416
5-iodo-4-(3,4,5-trifluoroanilino)-1H-pyrimidin-6-one
CID 136971247
5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one
CID 136970545
5-iodo-4-(2-methoxy-4-methylphenoxy)-1H-pyrimidin-6-one
CID 114676066
5-chloro-4-(2,5-dimethoxyanilino)-1H-pyrimidin-6-one
CID 136970505
3-bromo-2-N-(3-chloro-4-methoxyphenyl)pyridine-2,5-diamine
CID 79531691
4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine
CID 80763406

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyanilino)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-chloro-4-methoxyanilino)-5-iodo-1H-pyrimidin-6-one (CID 136990076) is 4-(3-chloro-4-methoxyanilino)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-chloro-4-methoxyanilino)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-chloro-4-methoxyanilino)-5-iodo-1H-pyrimidin-6-one is COc1ccc(Nc2nc[nH]c(=O)c2I)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyanilino)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is JPMPZEAHDSUBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClIN3O2/c1-18-8-3-2-6(4-7(8)12)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-(3-chloro-4-methoxyanilino)-5-iodo-1H-pyrimidin-6-one?
4-(3-chloro-4-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-(3-chloro-4-methoxyanilino)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136990076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).