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

C19H15F3N3O5S- — CID 135860945

IUPAC5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1ccc(S(=O)(=O)[O-])o1)CC2
InChIInChI=1S/C19H16F3N3O5S/c20-19(21,22)12-3-1-11(2-4-12)17-23-15-7-8-25(10-14(15)18(26)24-17)9-13-5-6-16(30-13)31(27,28)29/h1-6H,7-10H2,(H,23,24,26)(H,27,28,29)/p-1
InChIKeyIFRKFSWJYWBGJH-UHFFFAOYSA-M
MW454.41 g/mol
LogP2.51
Rot. Bonds4

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

5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate (PubChem CID 135860945) has the molecular formula C19H15F3N3O5S- and a molecular weight of 454.41 g/mol. Its IUPAC name is 5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate.

Molecular Properties

Compound Name5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate
PubChem CID135860945
Molecular FormulaC19H15F3N3O5S-
Molecular Weight454.41 g/mol
Exact Mass454.07
IUPAC Name5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1ccc(S(=O)(=O)[O-])o1)CC2
InChIInChI=1S/C19H16F3N3O5S/c20-19(21,22)12-3-1-11(2-4-12)17-23-15-7-8-25(10-14(15)18(26)24-17)9-13-5-6-16(30-13)31(27,28)29/h1-6H,7-10H2,(H,23,24,26)(H,27,28,29)/p-1
InChIKeyIFRKFSWJYWBGJH-UHFFFAOYSA-M
XLogP2.51
TPSA119.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(Furan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860889
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-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonic acid
CID 135860922
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-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860969
6-[(5-Ethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861586
6-[(4,5-Dimethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862006
6-[(5-Bromofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862406
6-[(5-Iodofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862426
2-(Furan-2-yl)-7-[(2,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863495
7-[(2,4-Difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863635
7-[(2,5-Difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863835

Frequently Asked Questions

What is the IUPAC name of 5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate?
The IUPAC name of 5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate (CID 135860945) is 5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate.
What is the SMILES notation for 5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate?
The canonical SMILES for 5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate is O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1ccc(S(=O)(=O)[O-])o1)CC2.
What is the InChIKey of 5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate?
The InChIKey is IFRKFSWJYWBGJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16F3N3O5S/c20-19(21,22)12-3-1-11(2-4-12)17-23-15-7-8-25(10-14(15)18(26)24-17)9-13-5-6-16(30-13)31(27,28)29/h1-6H,7-10H2,(H,23,24,26)(H,27,28,29)/p-1.
What are the key properties of 5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate?
5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate has a molecular weight of 454.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate is sourced from PubChem (CID 135860945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).