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

C16H14FN5O2S — CID 46290313

IUPACN-(4-fluorophenyl)-N-methyl-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
SMILESCSc1ncc2c(=O)n(CC(=O)N(C)c3ccc(F)cc3)cnc2n1
InChIInChI=1S/C16H14FN5O2S/c1-21(11-5-3-10(17)4-6-11)13(23)8-22-9-19-14-12(15(22)24)7-18-16(20-14)25-2/h3-7,9H,8H2,1-2H3
InChIKeyYJFUQBVBXQEPFL-UHFFFAOYSA-N
MW359.39 g/mol
LogP1.71
Rot. Bonds4

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

N-(4-fluorophenyl)-N-methyl-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide (PubChem CID 46290313) has the molecular formula C16H14FN5O2S and a molecular weight of 359.39 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-methyl-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-methyl-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
PubChem CID46290313
Molecular FormulaC16H14FN5O2S
Molecular Weight359.39 g/mol
Exact Mass359.09
IUPAC NameN-(4-fluorophenyl)-N-methyl-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
SMILESCSc1ncc2c(=O)n(CC(=O)N(C)c3ccc(F)cc3)cnc2n1
InChIInChI=1S/C16H14FN5O2S/c1-21(11-5-3-10(17)4-6-11)13(23)8-22-9-19-14-12(15(22)24)7-18-16(20-14)25-2/h3-7,9H,8H2,1-2H3
InChIKeyYJFUQBVBXQEPFL-UHFFFAOYSA-N
XLogP1.71
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-methyl-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide?
The IUPAC name of N-(4-fluorophenyl)-N-methyl-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide (CID 46290313) is N-(4-fluorophenyl)-N-methyl-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-N-methyl-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide?
The canonical SMILES for N-(4-fluorophenyl)-N-methyl-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide is CSc1ncc2c(=O)n(CC(=O)N(C)c3ccc(F)cc3)cnc2n1.
What is the InChIKey of N-(4-fluorophenyl)-N-methyl-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide?
The InChIKey is YJFUQBVBXQEPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O2S/c1-21(11-5-3-10(17)4-6-11)13(23)8-22-9-19-14-12(15(22)24)7-18-16(20-14)25-2/h3-7,9H,8H2,1-2H3.
What are the key properties of N-(4-fluorophenyl)-N-methyl-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide?
N-(4-fluorophenyl)-N-methyl-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide has a molecular weight of 359.39 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-methyl-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 46290313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).