1,3-dimethyl-5-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-2,4,7-trione

C9H10N4O3S — CID 71778729

IUPAC1,3-dimethyl-5-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCSc1nc(=O)[nH]c2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C9H10N4O3S/c1-12-5-4(7(14)13(2)9(12)16)6(17-3)11-8(15)10-5/h1-3H3,(H,10,11,15)
InChIKeyADKVXUPULPKKRN-UHFFFAOYSA-N
MW254.27 g/mol
LogP-0.96
Rot. Bonds1

About 1,3-dimethyl-5-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-2,4,7-trione

1,3-dimethyl-5-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-2,4,7-trione (PubChem CID 71778729) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is 1,3-dimethyl-5-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
PubChem CID71778729
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Name1,3-dimethyl-5-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCSc1nc(=O)[nH]c2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C9H10N4O3S/c1-12-5-4(7(14)13(2)9(12)16)6(17-3)11-8(15)10-5/h1-3H3,(H,10,11,15)
InChIKeyADKVXUPULPKKRN-UHFFFAOYSA-N
XLogP-0.96
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The IUPAC name of 1,3-dimethyl-5-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-2,4,7-trione (CID 71778729) is 1,3-dimethyl-5-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 1,3-dimethyl-5-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 1,3-dimethyl-5-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-2,4,7-trione is CSc1nc(=O)[nH]c2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-5-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The InChIKey is ADKVXUPULPKKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3S/c1-12-5-4(7(14)13(2)9(12)16)6(17-3)11-8(15)10-5/h1-3H3,(H,10,11,15).
What are the key properties of 1,3-dimethyl-5-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
1,3-dimethyl-5-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-2,4,7-trione has a molecular weight of 254.27 g/mol, XLogP of -0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 71778729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).