2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-1H-thiopyrano[4,3-d]pyrimidine-4-carbaldehyde

C15H13F3N2OS — CID 175321142

IUPAC2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-1H-thiopyrano[4,3-d]pyrimidine-4-carbaldehyde
SMILESO=CC1N=C(c2ccc(C(F)(F)F)cc2)NC2=C1CSCC2
InChIInChI=1S/C15H13F3N2OS/c16-15(17,18)10-3-1-9(2-4-10)14-19-12-5-6-22-8-11(12)13(7-21)20-14/h1-4,7,13H,5-6,8H2,(H,19,20)
InChIKeyNYTWHFVVHQELGF-UHFFFAOYSA-N
MW326.34 g/mol
LogP3.01
Rot. Bonds2

About 2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-1H-thiopyrano[4,3-d]pyrimidine-4-carbaldehyde

2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-1H-thiopyrano[4,3-d]pyrimidine-4-carbaldehyde (PubChem CID 175321142) has the molecular formula C15H13F3N2OS and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-1H-thiopyrano[4,3-d]pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-1H-thiopyrano[4,3-d]pyrimidine-4-carbaldehyde
PubChem CID175321142
Molecular FormulaC15H13F3N2OS
Molecular Weight326.34 g/mol
Exact Mass326.07
IUPAC Name2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-1H-thiopyrano[4,3-d]pyrimidine-4-carbaldehyde
SMILESO=CC1N=C(c2ccc(C(F)(F)F)cc2)NC2=C1CSCC2
InChIInChI=1S/C15H13F3N2OS/c16-15(17,18)10-3-1-9(2-4-10)14-19-12-5-6-22-8-11(12)13(7-21)20-14/h1-4,7,13H,5-6,8H2,(H,19,20)
InChIKeyNYTWHFVVHQELGF-UHFFFAOYSA-N
XLogP3.01
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-1H-thiopyrano[4,3-d]pyrimidine-4-carbaldehyde?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-1H-thiopyrano[4,3-d]pyrimidine-4-carbaldehyde (CID 175321142) is 2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-1H-thiopyrano[4,3-d]pyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-1H-thiopyrano[4,3-d]pyrimidine-4-carbaldehyde?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-1H-thiopyrano[4,3-d]pyrimidine-4-carbaldehyde is O=CC1N=C(c2ccc(C(F)(F)F)cc2)NC2=C1CSCC2.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-1H-thiopyrano[4,3-d]pyrimidine-4-carbaldehyde?
The InChIKey is NYTWHFVVHQELGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2OS/c16-15(17,18)10-3-1-9(2-4-10)14-19-12-5-6-22-8-11(12)13(7-21)20-14/h1-4,7,13H,5-6,8H2,(H,19,20).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-1H-thiopyrano[4,3-d]pyrimidine-4-carbaldehyde?
2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-1H-thiopyrano[4,3-d]pyrimidine-4-carbaldehyde has a molecular weight of 326.34 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-1H-thiopyrano[4,3-d]pyrimidine-4-carbaldehyde is sourced from PubChem (CID 175321142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).