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

C17H15FN4O2S — CID 16764335

IUPAC6-(4-fluorophenyl)-1-(furan-2-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccco2)c2c1CN(c1ccc(F)cc1)CN2
InChIInChI=1S/C17H15FN4O2S/c18-11-3-5-12(6-4-11)21-9-14-15(19-10-21)22(17(25)20-16(14)23)8-13-2-1-7-24-13/h1-7,19H,8-10H2,(H,20,23,25)
InChIKeyXQHVMVYCAWVXEB-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.08
Rot. Bonds3

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

6-(4-fluorophenyl)-1-(furan-2-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 16764335) has the molecular formula C17H15FN4O2S and a molecular weight of 358.40 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-1-(furan-2-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-1-(furan-2-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID16764335
Molecular FormulaC17H15FN4O2S
Molecular Weight358.40 g/mol
Exact Mass358.09
IUPAC Name6-(4-fluorophenyl)-1-(furan-2-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccco2)c2c1CN(c1ccc(F)cc1)CN2
InChIInChI=1S/C17H15FN4O2S/c18-11-3-5-12(6-4-11)21-9-14-15(19-10-21)22(17(25)20-16(14)23)8-13-2-1-7-24-13/h1-7,19H,8-10H2,(H,20,23,25)
InChIKeyXQHVMVYCAWVXEB-UHFFFAOYSA-N
XLogP3.08
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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3-[[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one
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3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione
CID 46061012
2-[[6-cyclopentyl-1-(furan-2-ylmethyl)-4-oxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]sulfanyl]acetonitrile
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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-1-(furan-2-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 6-(4-fluorophenyl)-1-(furan-2-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (CID 16764335) is 6-(4-fluorophenyl)-1-(furan-2-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-fluorophenyl)-1-(furan-2-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-fluorophenyl)-1-(furan-2-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is O=c1[nH]c(=S)n(Cc2ccco2)c2c1CN(c1ccc(F)cc1)CN2.
What is the InChIKey of 6-(4-fluorophenyl)-1-(furan-2-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is XQHVMVYCAWVXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S/c18-11-3-5-12(6-4-11)21-9-14-15(19-10-21)22(17(25)20-16(14)23)8-13-2-1-7-24-13/h1-7,19H,8-10H2,(H,20,23,25).
What are the key properties of 6-(4-fluorophenyl)-1-(furan-2-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
6-(4-fluorophenyl)-1-(furan-2-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 358.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-1-(furan-2-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 16764335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).