5-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine

C18H13F3N4OS — CID 73441881

IUPAC5-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1csc2ncnc(NCc3cc(-c4ccc(C(F)(F)F)cc4)no3)c12
InChIInChI=1S/C18H13F3N4OS/c1-10-8-27-17-15(10)16(23-9-24-17)22-7-13-6-14(25-26-13)11-2-4-12(5-3-11)18(19,20)21/h2-6,8-9H,7H2,1H3,(H,22,23,24)
InChIKeyBXWIWFQHXULHOE-UHFFFAOYSA-N
MW390.39 g/mol
LogP5.29
Rot. Bonds4

About 5-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine

5-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 73441881) has the molecular formula C18H13F3N4OS and a molecular weight of 390.39 g/mol. Its IUPAC name is 5-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID73441881
Molecular FormulaC18H13F3N4OS
Molecular Weight390.39 g/mol
Exact Mass390.08
IUPAC Name5-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1csc2ncnc(NCc3cc(-c4ccc(C(F)(F)F)cc4)no3)c12
InChIInChI=1S/C18H13F3N4OS/c1-10-8-27-17-15(10)16(23-9-24-17)22-7-13-6-14(25-26-13)11-2-4-12(5-3-11)18(19,20)21/h2-6,8-9H,7H2,1H3,(H,22,23,24)
InChIKeyBXWIWFQHXULHOE-UHFFFAOYSA-N
XLogP5.29
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine (CID 73441881) is 5-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine is Cc1csc2ncnc(NCc3cc(-c4ccc(C(F)(F)F)cc4)no3)c12.
What is the InChIKey of 5-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is BXWIWFQHXULHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4OS/c1-10-8-27-17-15(10)16(23-9-24-17)22-7-13-6-14(25-26-13)11-2-4-12(5-3-11)18(19,20)21/h2-6,8-9H,7H2,1H3,(H,22,23,24).
What are the key properties of 5-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
5-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 390.39 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 73441881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).