5-(4-fluorophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C16H16FN3O2S — CID 175068396

IUPAC5-(4-fluorophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCC(C)n1c(=S)[nH]c2c(c1=O)C(c1ccc(F)cc1)CC(=O)N2
InChIInChI=1S/C16H16FN3O2S/c1-8(2)20-15(22)13-11(9-3-5-10(17)6-4-9)7-12(21)18-14(13)19-16(20)23/h3-6,8,11H,7H2,1-2H3,(H,18,21)(H,19,23)
InChIKeyGXUWBQCVDMWZAK-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.10
Rot. Bonds2

About 5-(4-fluorophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

5-(4-fluorophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 175068396) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID175068396
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name5-(4-fluorophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCC(C)n1c(=S)[nH]c2c(c1=O)C(c1ccc(F)cc1)CC(=O)N2
InChIInChI=1S/C16H16FN3O2S/c1-8(2)20-15(22)13-11(9-3-5-10(17)6-4-9)7-12(21)18-14(13)19-16(20)23/h3-6,8,11H,7H2,1-2H3,(H,18,21)(H,19,23)
InChIKeyGXUWBQCVDMWZAK-UHFFFAOYSA-N
XLogP3.10
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
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 5-(4-fluorophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(4-fluorophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 175068396) is 5-(4-fluorophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(4-fluorophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(4-fluorophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CC(C)n1c(=S)[nH]c2c(c1=O)C(c1ccc(F)cc1)CC(=O)N2.
What is the InChIKey of 5-(4-fluorophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is GXUWBQCVDMWZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c1-8(2)20-15(22)13-11(9-3-5-10(17)6-4-9)7-12(21)18-14(13)19-16(20)23/h3-6,8,11H,7H2,1-2H3,(H,18,21)(H,19,23).
What are the key properties of 5-(4-fluorophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
5-(4-fluorophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 333.39 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 175068396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).