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

C16H14FN5O2S — CID 50765461

IUPAC2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(4-fluorophenyl)acetamide
SMILESCCSc1ncc2c(=O)n(CC(=O)Nc3ccc(F)cc3)cnc2n1
InChIInChI=1S/C16H14FN5O2S/c1-2-25-16-18-7-12-14(21-16)19-9-22(15(12)24)8-13(23)20-11-5-3-10(17)4-6-11/h3-7,9H,2,8H2,1H3,(H,20,23)
InChIKeyBJQRRLVKIBPONP-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.08
Rot. Bonds5

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

2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(4-fluorophenyl)acetamide (PubChem CID 50765461) has the molecular formula C16H14FN5O2S and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(4-fluorophenyl)acetamide
PubChem CID50765461
Molecular FormulaC16H14FN5O2S
Molecular Weight359.39 g/mol
Exact Mass359.09
IUPAC Name2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(4-fluorophenyl)acetamide
SMILESCCSc1ncc2c(=O)n(CC(=O)Nc3ccc(F)cc3)cnc2n1
InChIInChI=1S/C16H14FN5O2S/c1-2-25-16-18-7-12-14(21-16)19-9-22(15(12)24)8-13(23)20-11-5-3-10(17)4-6-11/h3-7,9H,2,8H2,1H3,(H,20,23)
InChIKeyBJQRRLVKIBPONP-UHFFFAOYSA-N
XLogP2.08
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethylphenyl)-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 17250446
N-(3-chloro-4-fluorophenyl)-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 50765451
2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(2-fluorophenyl)acetamide
CID 50765432
N-cyclopentyl-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 20930848
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-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 46290304
N-(4-fluorophenyl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 7118567
2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 46290327
2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(4-fluorophenyl)acetamide
CID 114585167
2-(7-fluoro-4-oxoquinazolin-3-yl)-N-(4-methylphenyl)acetamide
CID 40743532
N-[(4-methoxyphenyl)methyl]-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 46290325
N-(4-ethylphenyl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 18165534

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(4-fluorophenyl)acetamide (CID 50765461) is 2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(4-fluorophenyl)acetamide is CCSc1ncc2c(=O)n(CC(=O)Nc3ccc(F)cc3)cnc2n1.
What is the InChIKey of 2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(4-fluorophenyl)acetamide?
The InChIKey is BJQRRLVKIBPONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O2S/c1-2-25-16-18-7-12-14(21-16)19-9-22(15(12)24)8-13(23)20-11-5-3-10(17)4-6-11/h3-7,9H,2,8H2,1H3,(H,20,23).
What are the key properties of 2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(4-fluorophenyl)acetamide?
2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(4-fluorophenyl)acetamide has a molecular weight of 359.39 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 50765461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).