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

C22H30N6O4S — CID 24593486

IUPAC2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide
SMILESCCCCCCc1nc(SCC(=O)Nc2cc(C)no2)c2c(=O)n(C)c(=O)n(CCC)c2n1
InChIInChI=1S/C22H30N6O4S/c1-5-7-8-9-10-15-23-19-18(21(30)27(4)22(31)28(19)11-6-2)20(24-15)33-13-16(29)25-17-12-14(3)26-32-17/h12H,5-11,13H2,1-4H3,(H,25,29)
InChIKeyVRUIWUOBAZRKJY-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.05
Rot. Bonds11

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

2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide (PubChem CID 24593486) has the molecular formula C22H30N6O4S and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide.

Molecular Properties

Compound Name2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide
PubChem CID24593486
Molecular FormulaC22H30N6O4S
Molecular Weight474.59 g/mol
Exact Mass474.20
IUPAC Name2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide
SMILESCCCCCCc1nc(SCC(=O)Nc2cc(C)no2)c2c(=O)n(C)c(=O)n(CCC)c2n1
InChIInChI=1S/C22H30N6O4S/c1-5-7-8-9-10-15-23-19-18(21(30)27(4)22(31)28(19)11-6-2)20(24-15)33-13-16(29)25-17-12-14(3)26-32-17/h12H,5-11,13H2,1-4H3,(H,25,29)
InChIKeyVRUIWUOBAZRKJY-UHFFFAOYSA-N
XLogP3.05
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide?
The IUPAC name of 2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide (CID 24593486) is 2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide.
What is the SMILES notation for 2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide?
The canonical SMILES for 2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide is CCCCCCc1nc(SCC(=O)Nc2cc(C)no2)c2c(=O)n(C)c(=O)n(CCC)c2n1.
What is the InChIKey of 2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide?
The InChIKey is VRUIWUOBAZRKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4S/c1-5-7-8-9-10-15-23-19-18(21(30)27(4)22(31)28(19)11-6-2)20(24-15)33-13-16(29)25-17-12-14(3)26-32-17/h12H,5-11,13H2,1-4H3,(H,25,29).
What are the key properties of 2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide?
2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide has a molecular weight of 474.59 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide is sourced from PubChem (CID 24593486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).