3-ethyl-6-fluoro-7-methyl-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-8-one

C10H10FN3OS — CID 118005258

IUPAC3-ethyl-6-fluoro-7-methyl-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-8-one
SMILESCCc1cn2c(F)c(C)c(=O)[nH]c2nc1=S
InChIInChI=1S/C10H10FN3OS/c1-3-6-4-14-7(11)5(2)8(15)12-10(14)13-9(6)16/h4H,3H2,1-2H3,(H,12,13,15,16)
InChIKeyUNAHVDLFNBFHFL-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.76
Rot. Bonds1

About 3-ethyl-6-fluoro-7-methyl-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-8-one

3-ethyl-6-fluoro-7-methyl-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-8-one (PubChem CID 118005258) has the molecular formula C10H10FN3OS and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-ethyl-6-fluoro-7-methyl-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-8-one.

Molecular Properties

Compound Name3-ethyl-6-fluoro-7-methyl-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-8-one
PubChem CID118005258
Molecular FormulaC10H10FN3OS
Molecular Weight239.27 g/mol
Exact Mass239.05
IUPAC Name3-ethyl-6-fluoro-7-methyl-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-8-one
SMILESCCc1cn2c(F)c(C)c(=O)[nH]c2nc1=S
InChIInChI=1S/C10H10FN3OS/c1-3-6-4-14-7(11)5(2)8(15)12-10(14)13-9(6)16/h4H,3H2,1-2H3,(H,12,13,15,16)
InChIKeyUNAHVDLFNBFHFL-UHFFFAOYSA-N
XLogP1.76
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-6-fluoro-7-methyl-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-8-one?
The IUPAC name of 3-ethyl-6-fluoro-7-methyl-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-8-one (CID 118005258) is 3-ethyl-6-fluoro-7-methyl-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-8-one.
What is the SMILES notation for 3-ethyl-6-fluoro-7-methyl-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-8-one?
The canonical SMILES for 3-ethyl-6-fluoro-7-methyl-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-8-one is CCc1cn2c(F)c(C)c(=O)[nH]c2nc1=S.
What is the InChIKey of 3-ethyl-6-fluoro-7-methyl-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-8-one?
The InChIKey is UNAHVDLFNBFHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3OS/c1-3-6-4-14-7(11)5(2)8(15)12-10(14)13-9(6)16/h4H,3H2,1-2H3,(H,12,13,15,16).
What are the key properties of 3-ethyl-6-fluoro-7-methyl-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-8-one?
3-ethyl-6-fluoro-7-methyl-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-8-one has a molecular weight of 239.27 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-fluoro-7-methyl-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-8-one is sourced from PubChem (CID 118005258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).