5-(4-fluorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione

C19H18FN3O2S — CID 4224806

IUPAC5-(4-fluorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1C2c1ccc(F)cc1
InChIInChI=1S/C19H18FN3O2S/c1-19(2)7-11-14(12(24)8-19)13(9-3-5-10(20)6-4-9)15-16(21-11)22-18(26)23-17(15)25/h3-6,13H,7-8H2,1-2H3,(H3,21,22,23,25,26)
InChIKeyTVWFYXULZNOFOG-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.77
Rot. Bonds1

About 5-(4-fluorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione

5-(4-fluorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 4224806) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID4224806
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name5-(4-fluorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1C2c1ccc(F)cc1
InChIInChI=1S/C19H18FN3O2S/c1-19(2)7-11-14(12(24)8-19)13(9-3-5-10(20)6-4-9)15-16(21-11)22-18(26)23-17(15)25/h3-6,13H,7-8H2,1-2H3,(H3,21,22,23,25,26)
InChIKeyTVWFYXULZNOFOG-UHFFFAOYSA-N
XLogP3.77
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.77
H-Bond Donors ≤ 53
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)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-(4-fluorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione (CID 4224806) is 5-(4-fluorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-(4-fluorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-(4-fluorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione is CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1C2c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is TVWFYXULZNOFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c1-19(2)7-11-14(12(24)8-19)13(9-3-5-10(20)6-4-9)15-16(21-11)22-18(26)23-17(15)25/h3-6,13H,7-8H2,1-2H3,(H3,21,22,23,25,26).
What are the key properties of 5-(4-fluorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
5-(4-fluorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 371.44 g/mol, XLogP of 3.77, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 4224806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).