6-[2-(2-ethoxyethoxy)ethyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one

C12H20N4O3S — CID 3890342

IUPAC6-[2-(2-ethoxyethoxy)ethyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one
SMILESCCOCCOCCN1CNc2[nH]c(=S)[nH]c(=O)c2C1
InChIInChI=1S/C12H20N4O3S/c1-2-18-5-6-19-4-3-16-7-9-10(13-8-16)14-12(20)15-11(9)17/h2-8H2,1H3,(H3,13,14,15,17,20)
InChIKeyZCGLAABVNSWFNX-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.67
Rot. Bonds7

About 6-[2-(2-ethoxyethoxy)ethyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one

6-[2-(2-ethoxyethoxy)ethyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one (PubChem CID 3890342) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 6-[2-(2-ethoxyethoxy)ethyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(2-ethoxyethoxy)ethyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one
PubChem CID3890342
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name6-[2-(2-ethoxyethoxy)ethyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one
SMILESCCOCCOCCN1CNc2[nH]c(=S)[nH]c(=O)c2C1
InChIInChI=1S/C12H20N4O3S/c1-2-18-5-6-19-4-3-16-7-9-10(13-8-16)14-12(20)15-11(9)17/h2-8H2,1H3,(H3,13,14,15,17,20)
InChIKeyZCGLAABVNSWFNX-UHFFFAOYSA-N
XLogP0.67
TPSA82.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-ethoxyethoxy)ethyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(2-ethoxyethoxy)ethyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one (CID 3890342) is 6-[2-(2-ethoxyethoxy)ethyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(2-ethoxyethoxy)ethyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(2-ethoxyethoxy)ethyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one is CCOCCOCCN1CNc2[nH]c(=S)[nH]c(=O)c2C1.
What is the InChIKey of 6-[2-(2-ethoxyethoxy)ethyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is ZCGLAABVNSWFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-2-18-5-6-19-4-3-16-7-9-10(13-8-16)14-12(20)15-11(9)17/h2-8H2,1H3,(H3,13,14,15,17,20).
What are the key properties of 6-[2-(2-ethoxyethoxy)ethyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one?
6-[2-(2-ethoxyethoxy)ethyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 300.38 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-ethoxyethoxy)ethyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 3890342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).