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

C15H12FN5O2S — CID 46290308

IUPACN-(2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
SMILESCSc1ncc2c(=O)n(CC(=O)Nc3ccccc3F)cnc2n1
InChIInChI=1S/C15H12FN5O2S/c1-24-15-17-6-9-13(20-15)18-8-21(14(9)23)7-12(22)19-11-5-3-2-4-10(11)16/h2-6,8H,7H2,1H3,(H,19,22)
InChIKeyIEGMKZGDABYGNA-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.69
Rot. Bonds4

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

N-(2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide (PubChem CID 46290308) has the molecular formula C15H12FN5O2S and a molecular weight of 345.36 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
PubChem CID46290308
Molecular FormulaC15H12FN5O2S
Molecular Weight345.36 g/mol
Exact Mass345.07
IUPAC NameN-(2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
SMILESCSc1ncc2c(=O)n(CC(=O)Nc3ccccc3F)cnc2n1
InChIInChI=1S/C15H12FN5O2S/c1-24-15-17-6-9-13(20-15)18-8-21(14(9)23)7-12(22)19-11-5-3-2-4-10(11)16/h2-6,8H,7H2,1H3,(H,19,22)
InChIKeyIEGMKZGDABYGNA-UHFFFAOYSA-N
XLogP1.69
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide (CID 46290308) is N-(2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide is CSc1ncc2c(=O)n(CC(=O)Nc3ccccc3F)cnc2n1.
What is the InChIKey of N-(2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide?
The InChIKey is IEGMKZGDABYGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5O2S/c1-24-15-17-6-9-13(20-15)18-8-21(14(9)23)7-12(22)19-11-5-3-2-4-10(11)16/h2-6,8H,7H2,1H3,(H,19,22).
What are the key properties of N-(2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide?
N-(2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide has a molecular weight of 345.36 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 46290308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).