2,2-dideuterio-1-methyl-7-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one

C8H10N4OS — CID 142733070

IUPAC2,2-dideuterio-1-methyl-7-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one
SMILES[2H]C1([2H])NC(=O)c2cnc(SC)nc2N1C
InChIInChI=1S/C8H10N4OS/c1-12-4-10-7(13)5-3-9-8(14-2)11-6(5)12/h3H,4H2,1-2H3,(H,10,13)/i4D2
InChIKeyOEOJCYYSXUZKPN-APZFVMQVSA-N
MW212.27 g/mol
LogP0.34
Rot. Bonds1

About 2,2-dideuterio-1-methyl-7-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one

2,2-dideuterio-1-methyl-7-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 142733070) has the molecular formula C8H10N4OS and a molecular weight of 212.27 g/mol. Its IUPAC name is 2,2-dideuterio-1-methyl-7-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name2,2-dideuterio-1-methyl-7-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID142733070
Molecular FormulaC8H10N4OS
Molecular Weight212.27 g/mol
Exact Mass212.07
IUPAC Name2,2-dideuterio-1-methyl-7-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one
SMILES[2H]C1([2H])NC(=O)c2cnc(SC)nc2N1C
InChIInChI=1S/C8H10N4OS/c1-12-4-10-7(13)5-3-9-8(14-2)11-6(5)12/h3H,4H2,1-2H3,(H,10,13)/i4D2
InChIKeyOEOJCYYSXUZKPN-APZFVMQVSA-N
XLogP0.34
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-1-methyl-7-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 2,2-dideuterio-1-methyl-7-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one (CID 142733070) is 2,2-dideuterio-1-methyl-7-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 2,2-dideuterio-1-methyl-7-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 2,2-dideuterio-1-methyl-7-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one is [2H]C1([2H])NC(=O)c2cnc(SC)nc2N1C.
What is the InChIKey of 2,2-dideuterio-1-methyl-7-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is OEOJCYYSXUZKPN-APZFVMQVSA-N. The full InChI is InChI=1S/C8H10N4OS/c1-12-4-10-7(13)5-3-9-8(14-2)11-6(5)12/h3H,4H2,1-2H3,(H,10,13)/i4D2.
What are the key properties of 2,2-dideuterio-1-methyl-7-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one?
2,2-dideuterio-1-methyl-7-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 212.27 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-1-methyl-7-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 142733070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).