2-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one

C7H6N4OS — CID 135441451

IUPAC2-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCSc1nc2ncncc2c(=O)[nH]1
InChIInChI=1S/C7H6N4OS/c1-13-7-10-5-4(6(12)11-7)2-8-3-9-5/h2-3H,1H3,(H,8,9,10,11,12)
InChIKeyQFTRRFPHPSFVIB-UHFFFAOYSA-N
MW194.22 g/mol
LogP0.44
Rot. Bonds1

About 2-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one

2-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 135441451) has the molecular formula C7H6N4OS and a molecular weight of 194.22 g/mol. Its IUPAC name is 2-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID135441451
Molecular FormulaC7H6N4OS
Molecular Weight194.22 g/mol
Exact Mass194.03
IUPAC Name2-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCSc1nc2ncncc2c(=O)[nH]1
InChIInChI=1S/C7H6N4OS/c1-13-7-10-5-4(6(12)11-7)2-8-3-9-5/h2-3H,1H3,(H,8,9,10,11,12)
InChIKeyQFTRRFPHPSFVIB-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-3H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 2-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one (CID 135441451) is 2-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 2-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 2-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one is CSc1nc2ncncc2c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is QFTRRFPHPSFVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4OS/c1-13-7-10-5-4(6(12)11-7)2-8-3-9-5/h2-3H,1H3,(H,8,9,10,11,12).
What are the key properties of 2-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one?
2-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-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-3H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 135441451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).