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

C17H16ClN5O4S — CID 46290307

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
SMILESCOc1cc(OC)c(NC(=O)Cn2cnc3nc(SC)ncc3c2=O)cc1Cl
InChIInChI=1S/C17H16ClN5O4S/c1-26-12-5-13(27-2)11(4-10(12)18)21-14(24)7-23-8-20-15-9(16(23)25)6-19-17(22-15)28-3/h4-6,8H,7H2,1-3H3,(H,21,24)
InChIKeyCXTZZLLERGJYNF-UHFFFAOYSA-N
MW421.87 g/mol
LogP2.22
Rot. Bonds6

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

N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide (PubChem CID 46290307) has the molecular formula C17H16ClN5O4S and a molecular weight of 421.87 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
PubChem CID46290307
Molecular FormulaC17H16ClN5O4S
Molecular Weight421.87 g/mol
Exact Mass421.06
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
SMILESCOc1cc(OC)c(NC(=O)Cn2cnc3nc(SC)ncc3c2=O)cc1Cl
InChIInChI=1S/C17H16ClN5O4S/c1-26-12-5-13(27-2)11(4-10(12)18)21-14(24)7-23-8-20-15-9(16(23)25)6-19-17(22-15)28-3/h4-6,8H,7H2,1-3H3,(H,21,24)
InChIKeyCXTZZLLERGJYNF-UHFFFAOYSA-N
XLogP2.22
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.87
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-methoxyphenyl)methyl]-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 46290325
2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 46290327
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 50841064
N-(2,4-dimethoxyphenyl)-2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 50826202
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-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46358092
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(7-chloro-4-oxoquinazolin-3-yl)acetamide
CID 24528411
N-(5-chloro-2,4-dimethoxyphenyl)-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 45498814
N-(5-chloro-2,4-dimethoxyphenyl)-2-(4-oxoquinolin-1-yl)acetamide
CID 47780117

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide (CID 46290307) is N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide is COc1cc(OC)c(NC(=O)Cn2cnc3nc(SC)ncc3c2=O)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide?
The InChIKey is CXTZZLLERGJYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O4S/c1-26-12-5-13(27-2)11(4-10(12)18)21-14(24)7-23-8-20-15-9(16(23)25)6-19-17(22-15)28-3/h4-6,8H,7H2,1-3H3,(H,21,24).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide has a molecular weight of 421.87 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 46290307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).