N-(4-bromo-2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide

C15H11BrFN5O2S — CID 46290304

IUPACN-(4-bromo-2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
SMILESCSc1ncc2c(=O)n(CC(=O)Nc3ccc(Br)cc3F)cnc2n1
InChIInChI=1S/C15H11BrFN5O2S/c1-25-15-18-5-9-13(21-15)19-7-22(14(9)24)6-12(23)20-11-3-2-8(16)4-10(11)17/h2-5,7H,6H2,1H3,(H,20,23)
InChIKeyMJLGJDPOCGVGDV-UHFFFAOYSA-N
MW424.26 g/mol
LogP2.45
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide

N-(4-bromo-2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide (PubChem CID 46290304) has the molecular formula C15H11BrFN5O2S and a molecular weight of 424.26 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
PubChem CID46290304
Molecular FormulaC15H11BrFN5O2S
Molecular Weight424.26 g/mol
Exact Mass422.98
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
SMILESCSc1ncc2c(=O)n(CC(=O)Nc3ccc(Br)cc3F)cnc2n1
InChIInChI=1S/C15H11BrFN5O2S/c1-25-15-18-5-9-13(21-15)19-7-22(14(9)24)6-12(23)20-11-3-2-8(16)4-10(11)17/h2-5,7H,6H2,1H3,(H,20,23)
InChIKeyMJLGJDPOCGVGDV-UHFFFAOYSA-N
XLogP2.45
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(2-fluorophenyl)acetamide
CID 50765432
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 46290307
2-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,4-difluorophenyl)acetamide
CID 7488154
2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 46290327
N-(4-bromo-2-fluorophenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785132
N-[(4-methoxyphenyl)methyl]-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 46290325
2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(4-fluorophenyl)acetamide
CID 50765461
N-(3-chloro-4-fluorophenyl)-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 50765451
N-(4-bromo-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide
CID 22577830
2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 50765456
N-(4-bromo-2-fluorophenyl)-2-(2-ethylimidazol-1-yl)acetamide
CID 75433251
N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2351076

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide (CID 46290304) is N-(4-bromo-2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide is CSc1ncc2c(=O)n(CC(=O)Nc3ccc(Br)cc3F)cnc2n1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide?
The InChIKey is MJLGJDPOCGVGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN5O2S/c1-25-15-18-5-9-13(21-15)19-7-22(14(9)24)6-12(23)20-11-3-2-8(16)4-10(11)17/h2-5,7H,6H2,1H3,(H,20,23).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide?
N-(4-bromo-2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide has a molecular weight of 424.26 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 46290304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).