3-ethyl-7-phenyl-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one

C14H12N4OS — CID 95916029

IUPAC3-ethyl-7-phenyl-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c2nc(-c3ccccc3)ncc2c1=O
InChIInChI=1S/C14H12N4OS/c1-2-18-13(19)10-8-15-11(9-6-4-3-5-7-9)16-12(10)17-14(18)20/h3-8H,2H2,1H3,(H,15,16,17,20)
InChIKeyVYEQPTMIEQZGGC-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.54
Rot. Bonds2

About 3-ethyl-7-phenyl-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one

3-ethyl-7-phenyl-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 95916029) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-ethyl-7-phenyl-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-7-phenyl-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID95916029
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name3-ethyl-7-phenyl-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c2nc(-c3ccccc3)ncc2c1=O
InChIInChI=1S/C14H12N4OS/c1-2-18-13(19)10-8-15-11(9-6-4-3-5-7-9)16-12(10)17-14(18)20/h3-8H,2H2,1H3,(H,15,16,17,20)
InChIKeyVYEQPTMIEQZGGC-UHFFFAOYSA-N
XLogP2.54
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-phenyl-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-7-phenyl-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one (CID 95916029) is 3-ethyl-7-phenyl-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-7-phenyl-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-7-phenyl-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one is CCn1c(=S)[nH]c2nc(-c3ccccc3)ncc2c1=O.
What is the InChIKey of 3-ethyl-7-phenyl-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is VYEQPTMIEQZGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-2-18-13(19)10-8-15-11(9-6-4-3-5-7-9)16-12(10)17-14(18)20/h3-8H,2H2,1H3,(H,15,16,17,20).
What are the key properties of 3-ethyl-7-phenyl-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one?
3-ethyl-7-phenyl-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 284.34 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-phenyl-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 95916029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).