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

C12H16N4O2S — CID 2393535

IUPAC7-tert-butyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(=S)nc(C(C)(C)C)[nH]c2n(C)c1=O
InChIInChI=1S/C12H16N4O2S/c1-12(2,3)10-13-7-6(8(19)14-10)9(17)16(5)11(18)15(7)4/h1-5H3,(H,13,14,19)
InChIKeyNXKJFKZBSPLWDD-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.99
Rot. Bonds

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

7-tert-butyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 2393535) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 7-tert-butyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-tert-butyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID2393535
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name7-tert-butyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(=S)nc(C(C)(C)C)[nH]c2n(C)c1=O
InChIInChI=1S/C12H16N4O2S/c1-12(2,3)10-13-7-6(8(19)14-10)9(17)16(5)11(18)15(7)4/h1-5H3,(H,13,14,19)
InChIKeyNXKJFKZBSPLWDD-UHFFFAOYSA-N
XLogP0.99
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.99
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-tert-butyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-tert-butyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 2393535) is 7-tert-butyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-tert-butyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-tert-butyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(=S)nc(C(C)(C)C)[nH]c2n(C)c1=O.
What is the InChIKey of 7-tert-butyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is NXKJFKZBSPLWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-12(2,3)10-13-7-6(8(19)14-10)9(17)16(5)11(18)15(7)4/h1-5H3,(H,13,14,19).
What are the key properties of 7-tert-butyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
7-tert-butyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 280.35 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2393535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).