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

C19H29N5O3S — CID 7971999

IUPAC2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-methylacetamide
SMILESCCCCCCc1nc(SCC(=O)NC)c2c(=O)n(C)c(=O)n(CCC)c2n1
InChIInChI=1S/C19H29N5O3S/c1-5-7-8-9-10-13-21-16-15(17(22-13)28-12-14(25)20-3)18(26)23(4)19(27)24(16)11-6-2/h5-12H2,1-4H3,(H,20,25)
InChIKeyAFXRATSFWLLLBA-UHFFFAOYSA-N
MW407.54 g/mol
LogP1.86
Rot. Bonds10

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

2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-methylacetamide (PubChem CID 7971999) has the molecular formula C19H29N5O3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-methylacetamide
PubChem CID7971999
Molecular FormulaC19H29N5O3S
Molecular Weight407.54 g/mol
Exact Mass407.20
IUPAC Name2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-methylacetamide
SMILESCCCCCCc1nc(SCC(=O)NC)c2c(=O)n(C)c(=O)n(CCC)c2n1
InChIInChI=1S/C19H29N5O3S/c1-5-7-8-9-10-13-21-16-15(17(22-13)28-12-14(25)20-3)18(26)23(4)19(27)24(16)11-6-2/h5-12H2,1-4H3,(H,20,25)
InChIKeyAFXRATSFWLLLBA-UHFFFAOYSA-N
XLogP1.86
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-methylacetamide?
The IUPAC name of 2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-methylacetamide (CID 7971999) is 2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-methylacetamide?
The canonical SMILES for 2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-methylacetamide is CCCCCCc1nc(SCC(=O)NC)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-methylacetamide?
The InChIKey is AFXRATSFWLLLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3S/c1-5-7-8-9-10-13-21-16-15(17(22-13)28-12-14(25)20-3)18(26)23(4)19(27)24(16)11-6-2/h5-12H2,1-4H3,(H,20,25).
What are the key properties of 2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-methylacetamide?
2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-methylacetamide has a molecular weight of 407.54 g/mol, XLogP of 1.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-methylacetamide is sourced from PubChem (CID 7971999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).