4-[4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

C14H12F3N3O — CID 81228729

IUPAC4-[4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESFC(F)(F)c1ccc(Oc2ncnc3c2CNCC3)cc1
InChIInChI=1S/C14H12F3N3O/c15-14(16,17)9-1-3-10(4-2-9)21-13-11-7-18-6-5-12(11)19-8-20-13/h1-4,8,18H,5-7H2
InChIKeyAETZHCRVUOZQLM-UHFFFAOYSA-N
MW295.26 g/mol
LogP2.93
Rot. Bonds2

About 4-[4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

4-[4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 81228729) has the molecular formula C14H12F3N3O and a molecular weight of 295.26 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID81228729
Molecular FormulaC14H12F3N3O
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name4-[4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESFC(F)(F)c1ccc(Oc2ncnc3c2CNCC3)cc1
InChIInChI=1S/C14H12F3N3O/c15-14(16,17)9-1-3-10(4-2-9)21-13-11-7-18-6-5-12(11)19-8-20-13/h1-4,8,18H,5-7H2
InChIKeyAETZHCRVUOZQLM-UHFFFAOYSA-N
XLogP2.93
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The IUPAC name of 4-[4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 81228729) is 4-[4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-[4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is FC(F)(F)c1ccc(Oc2ncnc3c2CNCC3)cc1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is AETZHCRVUOZQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O/c15-14(16,17)9-1-3-10(4-2-9)21-13-11-7-18-6-5-12(11)19-8-20-13/h1-4,8,18H,5-7H2.
What are the key properties of 4-[4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
4-[4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 295.26 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 81228729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).