2-methylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one

C7H6N4OS — CID 135418917

IUPAC2-methylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCSc1ncc2c(=O)[nH]cnc2n1
InChIInChI=1S/C7H6N4OS/c1-13-7-8-2-4-5(11-7)9-3-10-6(4)12/h2-3H,1H3,(H,8,9,10,11,12)
InChIKeyQSYONTNEHMOPDC-UHFFFAOYSA-N
MW194.22 g/mol
LogP0.44
Rot. Bonds1

About 2-methylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one

2-methylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 135418917) has the molecular formula C7H6N4OS and a molecular weight of 194.22 g/mol. Its IUPAC name is 2-methylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-methylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID135418917
Molecular FormulaC7H6N4OS
Molecular Weight194.22 g/mol
Exact Mass194.03
IUPAC Name2-methylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCSc1ncc2c(=O)[nH]cnc2n1
InChIInChI=1S/C7H6N4OS/c1-13-7-8-2-4-5(11-7)9-3-10-6(4)12/h2-3H,1H3,(H,8,9,10,11,12)
InChIKeyQSYONTNEHMOPDC-UHFFFAOYSA-N
XLogP0.44
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 2-methylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one (CID 135418917) is 2-methylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 2-methylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 2-methylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one is CSc1ncc2c(=O)[nH]cnc2n1.
What is the InChIKey of 2-methylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is QSYONTNEHMOPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4OS/c1-13-7-8-2-4-5(11-7)9-3-10-6(4)12/h2-3H,1H3,(H,8,9,10,11,12).
What are the key properties of 2-methylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
2-methylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 194.22 g/mol, XLogP of 0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 135418917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).