5-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonic acid

C13H12F3N3O5S — CID 135860922

IUPAC5-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonic acid
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1ccc(S(=O)(=O)O)o1)CC2
InChIInChI=1S/C13H12F3N3O5S/c14-13(15,16)12-17-9-3-4-19(6-8(9)11(20)18-12)5-7-1-2-10(24-7)25(21,22)23/h1-2H,3-6H2,(H,17,18,20)(H,21,22,23)
InChIKeyLXEQUFNBOOAGPG-UHFFFAOYSA-N
MW379.32 g/mol
LogP1.19
Rot. Bonds3

About 5-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonic acid

5-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonic acid (PubChem CID 135860922) has the molecular formula C13H12F3N3O5S and a molecular weight of 379.32 g/mol. Its IUPAC name is 5-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonic acid.

Molecular Properties

Compound Name5-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonic acid
PubChem CID135860922
Molecular FormulaC13H12F3N3O5S
Molecular Weight379.32 g/mol
Exact Mass379.04
IUPAC Name5-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonic acid
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1ccc(S(=O)(=O)O)o1)CC2
InChIInChI=1S/C13H12F3N3O5S/c14-13(15,16)12-17-9-3-4-19(6-8(9)11(20)18-12)5-7-1-2-10(24-7)25(21,22)23/h1-2H,3-6H2,(H,17,18,20)(H,21,22,23)
InChIKeyLXEQUFNBOOAGPG-UHFFFAOYSA-N
XLogP1.19
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-(Furan-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860877
5-[[4-Oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate
CID 135860921
5-[[4-Oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate
CID 135860945
5-[[4-Oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonic acid
CID 135860946
6-[(5-Methylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860957
6-[(5-Ethylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861574
6-[(4,5-Dimethylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861994
6-[(5-Bromofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862394
6-[(5-Iodofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862414
7-(Furan-2-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867126
5-[(4-Oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid
CID 24906498
5-[(2-Sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid
CID 24908575

Frequently Asked Questions

What is the IUPAC name of 5-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonic acid?
The IUPAC name of 5-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonic acid (CID 135860922) is 5-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonic acid.
What is the SMILES notation for 5-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonic acid?
The canonical SMILES for 5-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonic acid is O=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1ccc(S(=O)(=O)O)o1)CC2.
What is the InChIKey of 5-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonic acid?
The InChIKey is LXEQUFNBOOAGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O5S/c14-13(15,16)12-17-9-3-4-19(6-8(9)11(20)18-12)5-7-1-2-10(24-7)25(21,22)23/h1-2H,3-6H2,(H,17,18,20)(H,21,22,23).
What are the key properties of 5-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonic acid?
5-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonic acid has a molecular weight of 379.32 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonic acid is sourced from PubChem (CID 135860922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).