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

C18H19N5O3S — CID 50765456

IUPAC2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCCSc1ncc2c(=O)n(CC(=O)Nc3cc(C)ccc3OC)cnc2n1
InChIInChI=1S/C18H19N5O3S/c1-4-27-18-19-8-12-16(22-18)20-10-23(17(12)25)9-15(24)21-13-7-11(2)5-6-14(13)26-3/h5-8,10H,4,9H2,1-3H3,(H,21,24)
InChIKeyZJFSGMXCGORNBE-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.25
Rot. Bonds6

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

2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 50765456) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(2-methoxy-5-methylphenyl)acetamide
PubChem CID50765456
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCCSc1ncc2c(=O)n(CC(=O)Nc3cc(C)ccc3OC)cnc2n1
InChIInChI=1S/C18H19N5O3S/c1-4-27-18-19-8-12-16(22-18)20-10-23(17(12)25)9-15(24)21-13-7-11(2)5-6-14(13)26-3/h5-8,10H,4,9H2,1-3H3,(H,21,24)
InChIKeyZJFSGMXCGORNBE-UHFFFAOYSA-N
XLogP2.25
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(2-fluorophenyl)acetamide
CID 50765432
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-(4-fluorophenyl)acetamide
CID 50765461
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 46290307
N-(3-chloro-4-fluorophenyl)-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 50765451
N-cyclopentyl-2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 20930848
N-(2-methoxy-5-methylphenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785077
2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 40883355
N-(2,5-dimethoxyphenyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 1194083
N-(5-chloro-2-methoxyphenyl)-2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
CID 110430077
N-(2,4-dimethoxyphenyl)-2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 50826202
2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1447930

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(2-methoxy-5-methylphenyl)acetamide?
The IUPAC name of 2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(2-methoxy-5-methylphenyl)acetamide (CID 50765456) is 2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(2-methoxy-5-methylphenyl)acetamide.
What is the SMILES notation for 2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(2-methoxy-5-methylphenyl)acetamide?
The canonical SMILES for 2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(2-methoxy-5-methylphenyl)acetamide is CCSc1ncc2c(=O)n(CC(=O)Nc3cc(C)ccc3OC)cnc2n1.
What is the InChIKey of 2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(2-methoxy-5-methylphenyl)acetamide?
The InChIKey is ZJFSGMXCGORNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-4-27-18-19-8-12-16(22-18)20-10-23(17(12)25)9-15(24)21-13-7-11(2)5-6-14(13)26-3/h5-8,10H,4,9H2,1-3H3,(H,21,24).
What are the key properties of 2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(2-methoxy-5-methylphenyl)acetamide?
2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 385.45 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)-N-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 50765456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).