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

C11H12N4O2S — CID 16772044

IUPAC7-cyclopropyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(=S)nc(C3CC3)[nH]c2n(C)c1=O
InChIInChI=1S/C11H12N4O2S/c1-14-8-6(10(16)15(2)11(14)17)9(18)13-7(12-8)5-3-4-5/h5H,3-4H2,1-2H3,(H,12,13,18)
InChIKeyKZMMPVLLFMBGNE-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.57
Rot. Bonds1

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

7-cyclopropyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16772044) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 7-cyclopropyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-cyclopropyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16772044
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name7-cyclopropyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(=S)nc(C3CC3)[nH]c2n(C)c1=O
InChIInChI=1S/C11H12N4O2S/c1-14-8-6(10(16)15(2)11(14)17)9(18)13-7(12-8)5-3-4-5/h5H,3-4H2,1-2H3,(H,12,13,18)
InChIKeyKZMMPVLLFMBGNE-UHFFFAOYSA-N
XLogP0.57
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.57
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-cyclopropyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-cyclopropyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 16772044) is 7-cyclopropyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-cyclopropyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-cyclopropyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(=S)nc(C3CC3)[nH]c2n(C)c1=O.
What is the InChIKey of 7-cyclopropyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is KZMMPVLLFMBGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-14-8-6(10(16)15(2)11(14)17)9(18)13-7(12-8)5-3-4-5/h5H,3-4H2,1-2H3,(H,12,13,18).
What are the key properties of 7-cyclopropyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
7-cyclopropyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 264.31 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16772044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).