2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C18H22N6O4S — CID 22581513

IUPAC2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc(CC(C)C)nc3c2c(=O)n(C)c(=O)n3C)no1
InChIInChI=1S/C18H22N6O4S/c1-9(2)6-11-20-15-14(17(26)24(5)18(27)23(15)4)16(21-11)29-8-13(25)19-12-7-10(3)28-22-12/h7,9H,6,8H2,1-5H3,(H,19,22,25)
InChIKeyGSGBSHKQGKCVIB-UHFFFAOYSA-N
MW418.48 g/mol
LogP1.25
Rot. Bonds6

About 2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 22581513) has the molecular formula C18H22N6O4S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID22581513
Molecular FormulaC18H22N6O4S
Molecular Weight418.48 g/mol
Exact Mass418.14
IUPAC Name2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc(CC(C)C)nc3c2c(=O)n(C)c(=O)n3C)no1
InChIInChI=1S/C18H22N6O4S/c1-9(2)6-11-20-15-14(17(26)24(5)18(27)23(15)4)16(21-11)29-8-13(25)19-12-7-10(3)28-22-12/h7,9H,6,8H2,1-5H3,(H,19,22,25)
InChIKeyGSGBSHKQGKCVIB-UHFFFAOYSA-N
XLogP1.25
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 22581513) is 2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nc(CC(C)C)nc3c2c(=O)n(C)c(=O)n3C)no1.
What is the InChIKey of 2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is GSGBSHKQGKCVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4S/c1-9(2)6-11-20-15-14(17(26)24(5)18(27)23(15)4)16(21-11)29-8-13(25)19-12-7-10(3)28-22-12/h7,9H,6,8H2,1-5H3,(H,19,22,25).
What are the key properties of 2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 418.48 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 22581513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).