1,3-dimethyl-5-methylsulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione

C12H16N4O2S — CID 7110354

IUPAC1,3-dimethyl-5-methylsulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCSc1nc(C(C)C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H16N4O2S/c1-6(2)8-13-9-7(10(14-8)19-5)11(17)16(4)12(18)15(9)3/h6H,1-5H3
InChIKeyDHXABLBHENHLRH-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.87
Rot. Bonds2

About 1,3-dimethyl-5-methylsulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione

1,3-dimethyl-5-methylsulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7110354) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1,3-dimethyl-5-methylsulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-methylsulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7110354
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name1,3-dimethyl-5-methylsulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCSc1nc(C(C)C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H16N4O2S/c1-6(2)8-13-9-7(10(14-8)19-5)11(17)16(4)12(18)15(9)3/h6H,1-5H3
InChIKeyDHXABLBHENHLRH-UHFFFAOYSA-N
XLogP0.87
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-methylsulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-methylsulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 7110354) is 1,3-dimethyl-5-methylsulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-methylsulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-methylsulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione is CSc1nc(C(C)C)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-5-methylsulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is DHXABLBHENHLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-6(2)8-13-9-7(10(14-8)19-5)11(17)16(4)12(18)15(9)3/h6H,1-5H3.
What are the key properties of 1,3-dimethyl-5-methylsulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
1,3-dimethyl-5-methylsulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 280.35 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-methylsulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7110354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).