5-[[7-propan-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-6-yl]oxy]pyrimidine-2,4-diamine

C15H14F3N5O2 — CID 134531548

IUPAC5-[[7-propan-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-6-yl]oxy]pyrimidine-2,4-diamine
SMILESCC(C)c1c(Oc2cnc(N)nc2N)cc(C(F)(F)F)c2ncoc12
InChIInChI=1S/C15H14F3N5O2/c1-6(2)10-8(25-9-4-21-14(20)23-13(9)19)3-7(15(16,17)18)11-12(10)24-5-22-11/h3-6H,1-2H3,(H4,19,20,21,23)
InChIKeyJYVMDZRZLQLZAW-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.72
Rot. Bonds3

About 5-[[7-propan-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-6-yl]oxy]pyrimidine-2,4-diamine

5-[[7-propan-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-6-yl]oxy]pyrimidine-2,4-diamine (PubChem CID 134531548) has the molecular formula C15H14F3N5O2 and a molecular weight of 353.30 g/mol. Its IUPAC name is 5-[[7-propan-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-6-yl]oxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[7-propan-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-6-yl]oxy]pyrimidine-2,4-diamine
PubChem CID134531548
Molecular FormulaC15H14F3N5O2
Molecular Weight353.30 g/mol
Exact Mass353.11
IUPAC Name5-[[7-propan-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-6-yl]oxy]pyrimidine-2,4-diamine
SMILESCC(C)c1c(Oc2cnc(N)nc2N)cc(C(F)(F)F)c2ncoc12
InChIInChI=1S/C15H14F3N5O2/c1-6(2)10-8(25-9-4-21-14(20)23-13(9)19)3-7(15(16,17)18)11-12(10)24-5-22-11/h3-6H,1-2H3,(H4,19,20,21,23)
InChIKeyJYVMDZRZLQLZAW-UHFFFAOYSA-N
XLogP3.72
TPSA113.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[7-propan-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-6-yl]oxy]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[7-propan-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-6-yl]oxy]pyrimidine-2,4-diamine (CID 134531548) is 5-[[7-propan-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-6-yl]oxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[7-propan-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-6-yl]oxy]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[7-propan-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-6-yl]oxy]pyrimidine-2,4-diamine is CC(C)c1c(Oc2cnc(N)nc2N)cc(C(F)(F)F)c2ncoc12.
What is the InChIKey of 5-[[7-propan-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-6-yl]oxy]pyrimidine-2,4-diamine?
The InChIKey is JYVMDZRZLQLZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O2/c1-6(2)10-8(25-9-4-21-14(20)23-13(9)19)3-7(15(16,17)18)11-12(10)24-5-22-11/h3-6H,1-2H3,(H4,19,20,21,23).
What are the key properties of 5-[[7-propan-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-6-yl]oxy]pyrimidine-2,4-diamine?
5-[[7-propan-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-6-yl]oxy]pyrimidine-2,4-diamine has a molecular weight of 353.30 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-propan-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-6-yl]oxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 134531548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).