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

C17H18N6O4S — CID 22581488

IUPAC2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc(C3CC3)nc3c2c(=O)n(C)c(=O)n3C)no1
InChIInChI=1S/C17H18N6O4S/c1-8-6-10(21-27-8)18-11(24)7-28-15-12-14(19-13(20-15)9-4-5-9)22(2)17(26)23(3)16(12)25/h6,9H,4-5,7H2,1-3H3,(H,18,21,24)
InChIKeyAOFHQAYFYIVKJC-UHFFFAOYSA-N
MW402.44 g/mol
LogP0.93
Rot. Bonds5

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

2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 22581488) has the molecular formula C17H18N6O4S and a molecular weight of 402.44 g/mol. Its IUPAC name is 2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID22581488
Molecular FormulaC17H18N6O4S
Molecular Weight402.44 g/mol
Exact Mass402.11
IUPAC Name2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc(C3CC3)nc3c2c(=O)n(C)c(=O)n3C)no1
InChIInChI=1S/C17H18N6O4S/c1-8-6-10(21-27-8)18-11(24)7-28-15-12-14(19-13(20-15)9-4-5-9)22(2)17(26)23(3)16(12)25/h6,9H,4-5,7H2,1-3H3,(H,18,21,24)
InChIKeyAOFHQAYFYIVKJC-UHFFFAOYSA-N
XLogP0.93
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 22581488) is 2-(7-cyclopropyl-1,3-dimethyl-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-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nc(C3CC3)nc3c2c(=O)n(C)c(=O)n3C)no1.
What is the InChIKey of 2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is AOFHQAYFYIVKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4S/c1-8-6-10(21-27-8)18-11(24)7-28-15-12-14(19-13(20-15)9-4-5-9)22(2)17(26)23(3)16(12)25/h6,9H,4-5,7H2,1-3H3,(H,18,21,24).
What are the key properties of 2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 402.44 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 22581488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).