6-methyl-2-(1,2-oxazol-3-yl)-N-[3-[4-(trifluoromethoxy)phenyl]propyl]thieno[2,3-d]pyrimidin-4-amine

C20H17F3N4O2S — CID 166120018

IUPAC6-methyl-2-(1,2-oxazol-3-yl)-N-[3-[4-(trifluoromethoxy)phenyl]propyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCCCc3ccc(OC(F)(F)F)cc3)nc(-c3ccon3)nc2s1
InChIInChI=1S/C20H17F3N4O2S/c1-12-11-15-17(25-18(26-19(15)30-12)16-8-10-28-27-16)24-9-2-3-13-4-6-14(7-5-13)29-20(21,22)23/h4-8,10-11H,2-3,9H2,1H3,(H,24,25,26)
InChIKeyMOFORBAFZUZTIY-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.60
Rot. Bonds7

About 6-methyl-2-(1,2-oxazol-3-yl)-N-[3-[4-(trifluoromethoxy)phenyl]propyl]thieno[2,3-d]pyrimidin-4-amine

6-methyl-2-(1,2-oxazol-3-yl)-N-[3-[4-(trifluoromethoxy)phenyl]propyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 166120018) has the molecular formula C20H17F3N4O2S and a molecular weight of 434.44 g/mol. Its IUPAC name is 6-methyl-2-(1,2-oxazol-3-yl)-N-[3-[4-(trifluoromethoxy)phenyl]propyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-2-(1,2-oxazol-3-yl)-N-[3-[4-(trifluoromethoxy)phenyl]propyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID166120018
Molecular FormulaC20H17F3N4O2S
Molecular Weight434.44 g/mol
Exact Mass434.10
IUPAC Name6-methyl-2-(1,2-oxazol-3-yl)-N-[3-[4-(trifluoromethoxy)phenyl]propyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCCCc3ccc(OC(F)(F)F)cc3)nc(-c3ccon3)nc2s1
InChIInChI=1S/C20H17F3N4O2S/c1-12-11-15-17(25-18(26-19(15)30-12)16-8-10-28-27-16)24-9-2-3-13-4-6-14(7-5-13)29-20(21,22)23/h4-8,10-11H,2-3,9H2,1H3,(H,24,25,26)
InChIKeyMOFORBAFZUZTIY-UHFFFAOYSA-N
XLogP5.60
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6-methyl-2-(1,2-oxazol-3-yl)-N-[3-[4-(trifluoromethoxy)phenyl]propyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-methyl-2-(1,2-oxazol-3-yl)-N-[3-[4-(trifluoromethoxy)phenyl]propyl]thieno[2,3-d]pyrimidin-4-amine (CID 166120018) is 6-methyl-2-(1,2-oxazol-3-yl)-N-[3-[4-(trifluoromethoxy)phenyl]propyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-2-(1,2-oxazol-3-yl)-N-[3-[4-(trifluoromethoxy)phenyl]propyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-methyl-2-(1,2-oxazol-3-yl)-N-[3-[4-(trifluoromethoxy)phenyl]propyl]thieno[2,3-d]pyrimidin-4-amine is Cc1cc2c(NCCCc3ccc(OC(F)(F)F)cc3)nc(-c3ccon3)nc2s1.
What is the InChIKey of 6-methyl-2-(1,2-oxazol-3-yl)-N-[3-[4-(trifluoromethoxy)phenyl]propyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is MOFORBAFZUZTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2S/c1-12-11-15-17(25-18(26-19(15)30-12)16-8-10-28-27-16)24-9-2-3-13-4-6-14(7-5-13)29-20(21,22)23/h4-8,10-11H,2-3,9H2,1H3,(H,24,25,26).
What are the key properties of 6-methyl-2-(1,2-oxazol-3-yl)-N-[3-[4-(trifluoromethoxy)phenyl]propyl]thieno[2,3-d]pyrimidin-4-amine?
6-methyl-2-(1,2-oxazol-3-yl)-N-[3-[4-(trifluoromethoxy)phenyl]propyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 434.44 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(1,2-oxazol-3-yl)-N-[3-[4-(trifluoromethoxy)phenyl]propyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166120018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).