7-(2,2-dimethylpropyl)-3-methyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

C16H24N4O2S — CID 2450205

IUPAC7-(2,2-dimethylpropyl)-3-methyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(=S)nc(CC(C)(C)C)[nH]c21
InChIInChI=1S/C16H24N4O2S/c1-9(2)8-20-12-11(14(21)19(6)15(20)22)13(23)18-10(17-12)7-16(3,4)5/h9H,7-8H2,1-6H3,(H,17,18,23)
InChIKeyXYNDYISFRTXYFQ-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.40
Rot. Bonds3

About 7-(2,2-dimethylpropyl)-3-methyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

7-(2,2-dimethylpropyl)-3-methyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 2450205) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-3-methyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-3-methyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID2450205
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name7-(2,2-dimethylpropyl)-3-methyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(=S)nc(CC(C)(C)C)[nH]c21
InChIInChI=1S/C16H24N4O2S/c1-9(2)8-20-12-11(14(21)19(6)15(20)22)13(23)18-10(17-12)7-16(3,4)5/h9H,7-8H2,1-6H3,(H,17,18,23)
InChIKeyXYNDYISFRTXYFQ-UHFFFAOYSA-N
XLogP2.40
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-3-methyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(2,2-dimethylpropyl)-3-methyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 2450205) is 7-(2,2-dimethylpropyl)-3-methyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-3-methyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(2,2-dimethylpropyl)-3-methyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(=S)nc(CC(C)(C)C)[nH]c21.
What is the InChIKey of 7-(2,2-dimethylpropyl)-3-methyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is XYNDYISFRTXYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-9(2)8-20-12-11(14(21)19(6)15(20)22)13(23)18-10(17-12)7-16(3,4)5/h9H,7-8H2,1-6H3,(H,17,18,23).
What are the key properties of 7-(2,2-dimethylpropyl)-3-methyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
7-(2,2-dimethylpropyl)-3-methyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 336.46 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropyl)-3-methyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2450205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).