6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C13H9FN4O2S — CID 164935798

IUPAC6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCSc1ncc2c(=O)n(-c3cccc(F)c3)c(=O)[nH]c2n1
InChIInChI=1S/C13H9FN4O2S/c1-21-12-15-6-9-10(16-12)17-13(20)18(11(9)19)8-4-2-3-7(14)5-8/h2-6H,1H3,(H,15,16,17,20)
InChIKeyJTBOFXUKSSXJMX-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.33
Rot. Bonds2

About 6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 164935798) has the molecular formula C13H9FN4O2S and a molecular weight of 304.31 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID164935798
Molecular FormulaC13H9FN4O2S
Molecular Weight304.31 g/mol
Exact Mass304.04
IUPAC Name6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCSc1ncc2c(=O)n(-c3cccc(F)c3)c(=O)[nH]c2n1
InChIInChI=1S/C13H9FN4O2S/c1-21-12-15-6-9-10(16-12)17-13(20)18(11(9)19)8-4-2-3-7(14)5-8/h2-6H,1H3,(H,15,16,17,20)
InChIKeyJTBOFXUKSSXJMX-UHFFFAOYSA-N
XLogP1.33
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-fluorophenyl)-2-morpholin-4-yl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333484
6-(3-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333304
1-[6-(3-fluorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 53333482
2-(cyclopropylamino)-6-(4-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333276
2-[(2,4-difluorophenyl)methylamino]-6-(4-ethylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333245
azane;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(3-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate;6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;hydrate
CID 167698031
2-[2-(3-hydroxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 158152535
2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 159980239
1-(3-chlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione
CID 134118421
6-methoxy-8-[3-(methoxyamino)phenyl]-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 90383004
1-(3-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidine-5-carboxamide
CID 66522860
6-(2,3-dimethylphenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 95183327

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 164935798) is 6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is CSc1ncc2c(=O)n(-c3cccc(F)c3)c(=O)[nH]c2n1.
What is the InChIKey of 6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is JTBOFXUKSSXJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O2S/c1-21-12-15-6-9-10(16-12)17-13(20)18(11(9)19)8-4-2-3-7(14)5-8/h2-6H,1H3,(H,15,16,17,20).
What are the key properties of 6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 304.31 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 164935798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).