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

C11H14N4O2S — CID 16776773

IUPAC1,3-dimethyl-7-propan-2-yl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(C)c1nc(=S)c2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIInChI=1S/C11H14N4O2S/c1-5(2)7-12-8-6(9(18)13-7)10(16)15(4)11(17)14(8)3/h5H,1-4H3,(H,12,13,18)
InChIKeyNYMSOEPKDCFRTL-UHFFFAOYSA-N
MW266.33 g/mol
LogP0.81
Rot. Bonds1

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

1,3-dimethyl-7-propan-2-yl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16776773) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 1,3-dimethyl-7-propan-2-yl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-propan-2-yl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16776773
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name1,3-dimethyl-7-propan-2-yl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(C)c1nc(=S)c2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIInChI=1S/C11H14N4O2S/c1-5(2)7-12-8-6(9(18)13-7)10(16)15(4)11(17)14(8)3/h5H,1-4H3,(H,12,13,18)
InChIKeyNYMSOEPKDCFRTL-UHFFFAOYSA-N
XLogP0.81
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 50.81
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 1,3-dimethyl-7-propan-2-yl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-7-propan-2-yl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 16776773) is 1,3-dimethyl-7-propan-2-yl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-7-propan-2-yl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-7-propan-2-yl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is CC(C)c1nc(=S)c2c(=O)n(C)c(=O)n(C)c2[nH]1.
What is the InChIKey of 1,3-dimethyl-7-propan-2-yl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is NYMSOEPKDCFRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-5(2)7-12-8-6(9(18)13-7)10(16)15(4)11(17)14(8)3/h5H,1-4H3,(H,12,13,18).
What are the key properties of 1,3-dimethyl-7-propan-2-yl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
1,3-dimethyl-7-propan-2-yl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 266.33 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-propan-2-yl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16776773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).