5-(4-fluorophenyl)-6-methyl-2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C13H10FN3OS — CID 132606205

IUPAC5-(4-fluorophenyl)-6-methyl-2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1[nH]c2[nH]c(=S)[nH]c(=O)c2c1-c1ccc(F)cc1
InChIInChI=1S/C13H10FN3OS/c1-6-9(7-2-4-8(14)5-3-7)10-11(15-6)16-13(19)17-12(10)18/h2-5H,1H3,(H3,15,16,17,18,19)
InChIKeyXWEZPCGHUKDWBW-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.03
Rot. Bonds1

About 5-(4-fluorophenyl)-6-methyl-2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

5-(4-fluorophenyl)-6-methyl-2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 132606205) has the molecular formula C13H10FN3OS and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-6-methyl-2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-6-methyl-2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID132606205
Molecular FormulaC13H10FN3OS
Molecular Weight275.31 g/mol
Exact Mass275.05
IUPAC Name5-(4-fluorophenyl)-6-methyl-2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1[nH]c2[nH]c(=S)[nH]c(=O)c2c1-c1ccc(F)cc1
InChIInChI=1S/C13H10FN3OS/c1-6-9(7-2-4-8(14)5-3-7)10-11(15-6)16-13(19)17-12(10)18/h2-5H,1H3,(H3,15,16,17,18,19)
InChIKeyXWEZPCGHUKDWBW-UHFFFAOYSA-N
XLogP3.03
TPSA64.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-Amino-4-Oxo-6-Styryl-4,7-Dihydro-3h-Pyrrolo[2,3-D]pyrimidine-5-Carbonitrile
CID 135566677
2-Amino-5,6-Diphenyl-3h-Pyrrolo[2,3-D]pyrimidin-4(7h)-One
CID 135566678
2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 135566498
2-Amino-5-Phenethyl-6-Phenyl-3h-Pyrrolo[2,3-D]pyrimidin-4(7h)-One
CID 135566680
2-amino-6-(4-ethylphenyl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 135884568
2-Amino-6-(4-fluorophenyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136862205
2-Amino-5,6-bis(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137100789
2-Amino-5,6-bis(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137100792
1,3-Dimethyl-6-phenyl-1,7-dihydro-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 44285952
1H-Pyrimido[4,5-b]indole-2,4(3H,9H)-dione
CID 387240
2-Amino-5-methyl-6-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137100788
1H-Pyrrolo(2,3-d)pyrimidine-2,4(3H,7H)-dione, 6-phenyl-1,3,5-trimethyl-
CID 215965

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-6-methyl-2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-fluorophenyl)-6-methyl-2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 132606205) is 5-(4-fluorophenyl)-6-methyl-2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-fluorophenyl)-6-methyl-2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-fluorophenyl)-6-methyl-2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is Cc1[nH]c2[nH]c(=S)[nH]c(=O)c2c1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-6-methyl-2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is XWEZPCGHUKDWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3OS/c1-6-9(7-2-4-8(14)5-3-7)10-11(15-6)16-13(19)17-12(10)18/h2-5H,1H3,(H3,15,16,17,18,19).
What are the key properties of 5-(4-fluorophenyl)-6-methyl-2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
5-(4-fluorophenyl)-6-methyl-2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 275.31 g/mol, XLogP of 3.03, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-6-methyl-2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 132606205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).