1-(3-fluorophenyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

C15H17FN4OS — CID 5297052

IUPAC1-(3-fluorophenyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCCCN1CNc2c(c(=O)[nH]c(=S)n2-c2cccc(F)c2)C1
InChIInChI=1S/C15H17FN4OS/c1-2-6-19-8-12-13(17-9-19)20(15(22)18-14(12)21)11-5-3-4-10(16)7-11/h3-5,7,17H,2,6,8-9H2,1H3,(H,18,21,22)
InChIKeyFQAXMYITAIAVPE-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.63
Rot. Bonds3

About 1-(3-fluorophenyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

1-(3-fluorophenyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 5297052) has the molecular formula C15H17FN4OS and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID5297052
Molecular FormulaC15H17FN4OS
Molecular Weight320.39 g/mol
Exact Mass320.11
IUPAC Name1-(3-fluorophenyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCCCN1CNc2c(c(=O)[nH]c(=S)n2-c2cccc(F)c2)C1
InChIInChI=1S/C15H17FN4OS/c1-2-6-19-8-12-13(17-9-19)20(15(22)18-14(12)21)11-5-3-4-10(16)7-11/h3-5,7,17H,2,6,8-9H2,1H3,(H,18,21,22)
InChIKeyFQAXMYITAIAVPE-UHFFFAOYSA-N
XLogP2.63
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-chlorophenyl)methyl]-1-(3-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one
CID 7304856
1-(4-fluorophenyl)-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 7692772
6-ethyl-3-(3-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
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4-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione
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1-methyl-6-naphthalen-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 102410511
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CID 29067670
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CID 60788527
6-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7659940
3,3-diethyl-1-(3-fluorophenyl)piperazine-2,5-dione
CID 64955543
1-(3-fluorophenyl)-4-propylpyrazine-2,3-dione
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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 1-(3-fluorophenyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (CID 5297052) is 1-(3-fluorophenyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 1-(3-fluorophenyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 1-(3-fluorophenyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is CCCN1CNc2c(c(=O)[nH]c(=S)n2-c2cccc(F)c2)C1.
What is the InChIKey of 1-(3-fluorophenyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is FQAXMYITAIAVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4OS/c1-2-6-19-8-12-13(17-9-19)20(15(22)18-14(12)21)11-5-3-4-10(16)7-11/h3-5,7,17H,2,6,8-9H2,1H3,(H,18,21,22).
What are the key properties of 1-(3-fluorophenyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
1-(3-fluorophenyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 320.39 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 5297052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).