2-ethylsulfanyl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one

C11H14N4OS — CID 137277389

IUPAC2-ethylsulfanyl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCCCc1nc2nc(SCC)ncc2c(=O)[nH]1
InChIInChI=1S/C11H14N4OS/c1-3-5-8-13-9-7(10(16)14-8)6-12-11(15-9)17-4-2/h6H,3-5H2,1-2H3,(H,12,13,14,15,16)
InChIKeyGBYAYBDOESXPJK-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.78
Rot. Bonds4

About 2-ethylsulfanyl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one

2-ethylsulfanyl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 137277389) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 2-ethylsulfanyl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethylsulfanyl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID137277389
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name2-ethylsulfanyl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCCCc1nc2nc(SCC)ncc2c(=O)[nH]1
InChIInChI=1S/C11H14N4OS/c1-3-5-8-13-9-7(10(16)14-8)6-12-11(15-9)17-4-2/h6H,3-5H2,1-2H3,(H,12,13,14,15,16)
InChIKeyGBYAYBDOESXPJK-UHFFFAOYSA-N
XLogP1.78
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 2-ethylsulfanyl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one (CID 137277389) is 2-ethylsulfanyl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 2-ethylsulfanyl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 2-ethylsulfanyl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one is CCCc1nc2nc(SCC)ncc2c(=O)[nH]1.
What is the InChIKey of 2-ethylsulfanyl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is GBYAYBDOESXPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-3-5-8-13-9-7(10(16)14-8)6-12-11(15-9)17-4-2/h6H,3-5H2,1-2H3,(H,12,13,14,15,16).
What are the key properties of 2-ethylsulfanyl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
2-ethylsulfanyl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 250.33 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 137277389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).