2-(6-bromo-4-chloro-5-methoxy-1-oxophthalazin-2-yl)-N-(5-phosphanylpyrimidin-2-yl)acetamide

C15H12BrClN5O3P — CID 170369644

IUPAC2-(6-bromo-4-chloro-5-methoxy-1-oxophthalazin-2-yl)-N-(5-phosphanylpyrimidin-2-yl)acetamide
SMILESCOc1c(Br)ccc2c(=O)n(CC(=O)Nc3ncc(P)cn3)nc(Cl)c12
InChIInChI=1S/C15H12BrClN5O3P/c1-25-12-9(16)3-2-8-11(12)13(17)21-22(14(8)24)6-10(23)20-15-18-4-7(26)5-19-15/h2-5H,6,26H2,1H3,(H,18,19,20,23)
InChIKeyYZXKYHBPDFXMDQ-UHFFFAOYSA-N
MW456.62 g/mol
LogP1.75
Rot. Bonds4

About 2-(6-bromo-4-chloro-5-methoxy-1-oxophthalazin-2-yl)-N-(5-phosphanylpyrimidin-2-yl)acetamide

2-(6-bromo-4-chloro-5-methoxy-1-oxophthalazin-2-yl)-N-(5-phosphanylpyrimidin-2-yl)acetamide (PubChem CID 170369644) has the molecular formula C15H12BrClN5O3P and a molecular weight of 456.62 g/mol. Its IUPAC name is 2-(6-bromo-4-chloro-5-methoxy-1-oxophthalazin-2-yl)-N-(5-phosphanylpyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-4-chloro-5-methoxy-1-oxophthalazin-2-yl)-N-(5-phosphanylpyrimidin-2-yl)acetamide
PubChem CID170369644
Molecular FormulaC15H12BrClN5O3P
Molecular Weight456.62 g/mol
Exact Mass454.95
IUPAC Name2-(6-bromo-4-chloro-5-methoxy-1-oxophthalazin-2-yl)-N-(5-phosphanylpyrimidin-2-yl)acetamide
SMILESCOc1c(Br)ccc2c(=O)n(CC(=O)Nc3ncc(P)cn3)nc(Cl)c12
InChIInChI=1S/C15H12BrClN5O3P/c1-25-12-9(16)3-2-8-11(12)13(17)21-22(14(8)24)6-10(23)20-15-18-4-7(26)5-19-15/h2-5H,6,26H2,1H3,(H,18,19,20,23)
InChIKeyYZXKYHBPDFXMDQ-UHFFFAOYSA-N
XLogP1.75
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide
CID 170369657
2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 170369679
2-[6-bromo-5-fluoro-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162732024
2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide
CID 162731973
2-[6-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162731842
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-pyridin-2-ylacetamide
CID 71705829
2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide
CID 170369781
2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 169151511
N-(5-chloropyrimidin-2-yl)-2-(2-cyclopropyl-7-methyl-4-oxofuro[2,3-d]pyridazin-5-yl)acetamide
CID 168980094
2-(2-cyclopropyl-8-methyl-5-oxopyrido[2,3-d]pyridazin-6-yl)-N-pyrimidin-2-ylacetamide
CID 168980033
2-[4-(1-iodoethyl)-7-methyl-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide
CID 170369273
2-(2-cyclopropyl-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 172632646

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4-chloro-5-methoxy-1-oxophthalazin-2-yl)-N-(5-phosphanylpyrimidin-2-yl)acetamide?
The IUPAC name of 2-(6-bromo-4-chloro-5-methoxy-1-oxophthalazin-2-yl)-N-(5-phosphanylpyrimidin-2-yl)acetamide (CID 170369644) is 2-(6-bromo-4-chloro-5-methoxy-1-oxophthalazin-2-yl)-N-(5-phosphanylpyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-(6-bromo-4-chloro-5-methoxy-1-oxophthalazin-2-yl)-N-(5-phosphanylpyrimidin-2-yl)acetamide?
The canonical SMILES for 2-(6-bromo-4-chloro-5-methoxy-1-oxophthalazin-2-yl)-N-(5-phosphanylpyrimidin-2-yl)acetamide is COc1c(Br)ccc2c(=O)n(CC(=O)Nc3ncc(P)cn3)nc(Cl)c12.
What is the InChIKey of 2-(6-bromo-4-chloro-5-methoxy-1-oxophthalazin-2-yl)-N-(5-phosphanylpyrimidin-2-yl)acetamide?
The InChIKey is YZXKYHBPDFXMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN5O3P/c1-25-12-9(16)3-2-8-11(12)13(17)21-22(14(8)24)6-10(23)20-15-18-4-7(26)5-19-15/h2-5H,6,26H2,1H3,(H,18,19,20,23).
What are the key properties of 2-(6-bromo-4-chloro-5-methoxy-1-oxophthalazin-2-yl)-N-(5-phosphanylpyrimidin-2-yl)acetamide?
2-(6-bromo-4-chloro-5-methoxy-1-oxophthalazin-2-yl)-N-(5-phosphanylpyrimidin-2-yl)acetamide has a molecular weight of 456.62 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4-chloro-5-methoxy-1-oxophthalazin-2-yl)-N-(5-phosphanylpyrimidin-2-yl)acetamide is sourced from PubChem (CID 170369644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).