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

C11H14F3N3O — CID 82788636

IUPAC4-(4,4,4-trifluorobutoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESFC(F)(F)CCCOc1ncnc2c1CNCC2
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)3-1-5-18-10-8-6-15-4-2-9(8)16-7-17-10/h7,15H,1-6H2
InChIKeyCPOUNMWBWCAVHQ-UHFFFAOYSA-N
MW261.25 g/mol
LogP1.84
Rot. Bonds4

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

4-(4,4,4-trifluorobutoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 82788636) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID82788636
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name4-(4,4,4-trifluorobutoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESFC(F)(F)CCCOc1ncnc2c1CNCC2
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)3-1-5-18-10-8-6-15-4-2-9(8)16-7-17-10/h7,15H,1-6H2
InChIKeyCPOUNMWBWCAVHQ-UHFFFAOYSA-N
XLogP1.84
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(4,4,4-trifluorobutoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 82788636) is 4-(4,4,4-trifluorobutoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(4,4,4-trifluorobutoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(4,4,4-trifluorobutoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is FC(F)(F)CCCOc1ncnc2c1CNCC2.
What is the InChIKey of 4-(4,4,4-trifluorobutoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is CPOUNMWBWCAVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c12-11(13,14)3-1-5-18-10-8-6-15-4-2-9(8)16-7-17-10/h7,15H,1-6H2.
What are the key properties of 4-(4,4,4-trifluorobutoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
4-(4,4,4-trifluorobutoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 261.25 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 82788636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).