N-(3-chloro-4-fluorophenyl)-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide

C16H13ClFN5O2S — CID 50765451

IUPACN-(3-chloro-4-fluorophenyl)-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
SMILESCCSc1ncc2c(=O)n(CC(=O)Nc3ccc(F)c(Cl)c3)cnc2n1
InChIInChI=1S/C16H13ClFN5O2S/c1-2-26-16-19-6-10-14(22-16)20-8-23(15(10)25)7-13(24)21-9-3-4-12(18)11(17)5-9/h3-6,8H,2,7H2,1H3,(H,21,24)
InChIKeyOYQWARXUODXIQT-UHFFFAOYSA-N
MW393.83 g/mol
LogP2.73
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide

N-(3-chloro-4-fluorophenyl)-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide (PubChem CID 50765451) has the molecular formula C16H13ClFN5O2S and a molecular weight of 393.83 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
PubChem CID50765451
Molecular FormulaC16H13ClFN5O2S
Molecular Weight393.83 g/mol
Exact Mass393.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
SMILESCCSc1ncc2c(=O)n(CC(=O)Nc3ccc(F)c(Cl)c3)cnc2n1
InChIInChI=1S/C16H13ClFN5O2S/c1-2-26-16-19-6-10-14(22-16)20-8-23(15(10)25)7-13(24)21-9-3-4-12(18)11(17)5-9/h3-6,8H,2,7H2,1H3,(H,21,24)
InChIKeyOYQWARXUODXIQT-UHFFFAOYSA-N
XLogP2.73
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 52.73
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-(4-fluorophenyl)acetamide
CID 50765461
N-(4-ethylphenyl)-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 17250446
2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(2-fluorophenyl)acetamide
CID 50765432
N-(3-chloro-4-fluorophenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide
CID 22577823
2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 50765456
N-cyclopentyl-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 20930848
2-(6-bromo-4-oxoquinazolin-3-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 3311632
N-(4-bromo-2-fluorophenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 46290304
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 46290307
1-[6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-4-carboxamide
CID 53129062
2-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 5011290
N-(3-chlorophenyl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 18165532

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide (CID 50765451) is N-(3-chloro-4-fluorophenyl)-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide is CCSc1ncc2c(=O)n(CC(=O)Nc3ccc(F)c(Cl)c3)cnc2n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide?
The InChIKey is OYQWARXUODXIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5O2S/c1-2-26-16-19-6-10-14(22-16)20-8-23(15(10)25)7-13(24)21-9-3-4-12(18)11(17)5-9/h3-6,8H,2,7H2,1H3,(H,21,24).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide?
N-(3-chloro-4-fluorophenyl)-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide has a molecular weight of 393.83 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 50765451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).