2-[4-(1-iodoethyl)-7-methyl-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide

C17H16IN5O2 — CID 170369273

IUPAC2-[4-(1-iodoethyl)-7-methyl-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide
SMILESCc1ccc2c(C(C)I)nn(CC(=O)Nc3ncccn3)c(=O)c2c1
InChIInChI=1S/C17H16IN5O2/c1-10-4-5-12-13(8-10)16(25)23(22-15(12)11(2)18)9-14(24)21-17-19-6-3-7-20-17/h3-8,11H,9H2,1-2H3,(H,19,20,21,24)
InChIKeyGLTOPTRSSWTYAB-UHFFFAOYSA-N
MW449.25 g/mol
LogP2.63
Rot. Bonds4

About 2-[4-(1-iodoethyl)-7-methyl-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide

2-[4-(1-iodoethyl)-7-methyl-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide (PubChem CID 170369273) has the molecular formula C17H16IN5O2 and a molecular weight of 449.25 g/mol. Its IUPAC name is 2-[4-(1-iodoethyl)-7-methyl-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(1-iodoethyl)-7-methyl-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide
PubChem CID170369273
Molecular FormulaC17H16IN5O2
Molecular Weight449.25 g/mol
Exact Mass449.03
IUPAC Name2-[4-(1-iodoethyl)-7-methyl-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide
SMILESCc1ccc2c(C(C)I)nn(CC(=O)Nc3ncccn3)c(=O)c2c1
InChIInChI=1S/C17H16IN5O2/c1-10-4-5-12-13(8-10)16(25)23(22-15(12)11(2)18)9-14(24)21-17-19-6-3-7-20-17/h3-8,11H,9H2,1-2H3,(H,19,20,21,24)
InChIKeyGLTOPTRSSWTYAB-UHFFFAOYSA-N
XLogP2.63
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-oxo-8-propan-2-yl-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-6-yl]-N-pyrimidin-2-ylacetamide
CID 176648399
2-(6-methyl-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(2-methylpyrazol-3-yl)acetamide
CID 170368979
2-(2-cyclopropyl-8-methyl-5-oxopyrido[2,3-d]pyridazin-6-yl)-N-pyrimidin-2-ylacetamide
CID 168980033
2-(2-ethyl-7-methyl-4-oxofuro[2,3-d]pyridazin-5-yl)-N-pyrimidin-2-ylacetamide
CID 168979973
N-[(1S)-1-cyclobutylethyl]-2-(6-methyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetamide
CID 170370128
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521587
2-(2-cyclopropyl-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 172632646
N-(7-methylpurin-2-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363740
2-(4-methyl-1-oxophthalazin-2-yl)-N-(3-methylphenyl)acetamide
CID 17129197
2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide
CID 170369781
2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide
CID 170369657
2-[6-bromo-5-fluoro-4-(1-iodoethyl)-1-oxophthalazin-2-yl]-N-(5-cyano-3-fluoro-2-pyridinyl)acetamide
CID 170368887

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-iodoethyl)-7-methyl-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide?
The IUPAC name of 2-[4-(1-iodoethyl)-7-methyl-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide (CID 170369273) is 2-[4-(1-iodoethyl)-7-methyl-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide.
What is the SMILES notation for 2-[4-(1-iodoethyl)-7-methyl-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide?
The canonical SMILES for 2-[4-(1-iodoethyl)-7-methyl-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide is Cc1ccc2c(C(C)I)nn(CC(=O)Nc3ncccn3)c(=O)c2c1.
What is the InChIKey of 2-[4-(1-iodoethyl)-7-methyl-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide?
The InChIKey is GLTOPTRSSWTYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN5O2/c1-10-4-5-12-13(8-10)16(25)23(22-15(12)11(2)18)9-14(24)21-17-19-6-3-7-20-17/h3-8,11H,9H2,1-2H3,(H,19,20,21,24).
What are the key properties of 2-[4-(1-iodoethyl)-7-methyl-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide?
2-[4-(1-iodoethyl)-7-methyl-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide has a molecular weight of 449.25 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-iodoethyl)-7-methyl-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide is sourced from PubChem (CID 170369273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).