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

C17H20N6O4S — CID 5310263

IUPAC2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc(C(C)C)nc3c2c(=O)n(C)c(=O)n3C)no1
InChIInChI=1S/C17H20N6O4S/c1-8(2)13-19-14-12(16(25)23(5)17(26)22(14)4)15(20-13)28-7-11(24)18-10-6-9(3)27-21-10/h6,8H,7H2,1-5H3,(H,18,21,24)
InChIKeyKOKDVHCQXPDERJ-UHFFFAOYSA-N
MW404.45 g/mol
LogP1.18
Rot. Bonds5

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

2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 5310263) has the molecular formula C17H20N6O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID5310263
Molecular FormulaC17H20N6O4S
Molecular Weight404.45 g/mol
Exact Mass404.13
IUPAC Name2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc(C(C)C)nc3c2c(=O)n(C)c(=O)n3C)no1
InChIInChI=1S/C17H20N6O4S/c1-8(2)13-19-14-12(16(25)23(5)17(26)22(14)4)15(20-13)28-7-11(24)18-10-6-9(3)27-21-10/h6,8H,7H2,1-5H3,(H,18,21,24)
InChIKeyKOKDVHCQXPDERJ-UHFFFAOYSA-N
XLogP1.18
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.18
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-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 5310263) is 2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[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-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nc(C(C)C)nc3c2c(=O)n(C)c(=O)n3C)no1.
What is the InChIKey of 2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is KOKDVHCQXPDERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O4S/c1-8(2)13-19-14-12(16(25)23(5)17(26)22(14)4)15(20-13)28-7-11(24)18-10-6-9(3)27-21-10/h6,8H,7H2,1-5H3,(H,18,21,24).
What are the key properties of 2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 404.45 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 5310263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).