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

C10H12N4O2S — CID 16776328

IUPAC7-ethyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCc1nc(=S)c2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIInChI=1S/C10H12N4O2S/c1-4-5-11-7-6(8(17)12-5)9(15)14(3)10(16)13(7)2/h4H2,1-3H3,(H,11,12,17)
InChIKeyIBQJUZZOVDQMCS-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.25
Rot. Bonds1

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

7-ethyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16776328) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 7-ethyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-ethyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16776328
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name7-ethyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCc1nc(=S)c2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIInChI=1S/C10H12N4O2S/c1-4-5-11-7-6(8(17)12-5)9(15)14(3)10(16)13(7)2/h4H2,1-3H3,(H,11,12,17)
InChIKeyIBQJUZZOVDQMCS-UHFFFAOYSA-N
XLogP0.25
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.25
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-ethyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-ethyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 16776328) is 7-ethyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-ethyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-ethyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is CCc1nc(=S)c2c(=O)n(C)c(=O)n(C)c2[nH]1.
What is the InChIKey of 7-ethyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is IBQJUZZOVDQMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-4-5-11-7-6(8(17)12-5)9(15)14(3)10(16)13(7)2/h4H2,1-3H3,(H,11,12,17).
What are the key properties of 7-ethyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
7-ethyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 252.30 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16776328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).