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

C12H16N4O2S — CID 2574885

IUPAC3,7-dimethyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(=S)c2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIInChI=1S/C12H16N4O2S/c1-6(2)5-16-9-8(10(19)14-7(3)13-9)11(17)15(4)12(16)18/h6H,5H2,1-4H3,(H,13,14,19)
InChIKeyBBMJBCYRGOJKJP-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.12
Rot. Bonds2

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

3,7-dimethyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 2574885) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3,7-dimethyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID2574885
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name3,7-dimethyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(=S)c2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIInChI=1S/C12H16N4O2S/c1-6(2)5-16-9-8(10(19)14-7(3)13-9)11(17)15(4)12(16)18/h6H,5H2,1-4H3,(H,13,14,19)
InChIKeyBBMJBCYRGOJKJP-UHFFFAOYSA-N
XLogP1.12
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.12
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 3,7-dimethyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 3,7-dimethyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 2574885) is 3,7-dimethyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3,7-dimethyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 3,7-dimethyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is Cc1nc(=S)c2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1.
What is the InChIKey of 3,7-dimethyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is BBMJBCYRGOJKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-6(2)5-16-9-8(10(19)14-7(3)13-9)11(17)15(4)12(16)18/h6H,5H2,1-4H3,(H,13,14,19).
What are the key properties of 3,7-dimethyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
3,7-dimethyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 280.35 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(2-methylpropyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2574885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).