1-benzyl-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione

C19H12F3N3O2S — CID 2345122

IUPAC1-benzyl-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C19H12F3N3O2S/c20-19(21,22)12-9-13(14-7-4-8-28-14)23-16-15(12)17(26)24-18(27)25(16)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,24,26,27)
InChIKeyHSHWTZGXKAFGTI-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.88
Rot. Bonds3

About 1-benzyl-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione

1-benzyl-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 2345122) has the molecular formula C19H12F3N3O2S and a molecular weight of 403.39 g/mol. Its IUPAC name is 1-benzyl-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID2345122
Molecular FormulaC19H12F3N3O2S
Molecular Weight403.39 g/mol
Exact Mass403.06
IUPAC Name1-benzyl-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C19H12F3N3O2S/c20-19(21,22)12-9-13(14-7-4-8-28-14)23-16-15(12)17(26)24-18(27)25(16)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,24,26,27)
InChIKeyHSHWTZGXKAFGTI-UHFFFAOYSA-N
XLogP3.88
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 2345122) is 1-benzyl-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3cccs3)cc(C(F)(F)F)c12.
What is the InChIKey of 1-benzyl-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is HSHWTZGXKAFGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O2S/c20-19(21,22)12-9-13(14-7-4-8-28-14)23-16-15(12)17(26)24-18(27)25(16)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,24,26,27).
What are the key properties of 1-benzyl-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
1-benzyl-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 403.39 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2345122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).