6-[4-[5-[4-chloro-3-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]phenoxy]pyrimidine-2,4-diamine

C19H13ClF3N7O2 — CID 11691201

IUPAC6-[4-[5-[4-chloro-3-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]phenoxy]pyrimidine-2,4-diamine
SMILESNc1cc(Oc2ccc(-c3nnc(Nc4ccc(Cl)c(C(F)(F)F)c4)o3)cc2)nc(N)n1
InChIInChI=1S/C19H13ClF3N7O2/c20-13-6-3-10(7-12(13)19(21,22)23)26-18-30-29-16(32-18)9-1-4-11(5-2-9)31-15-8-14(24)27-17(25)28-15/h1-8H,(H,26,30)(H4,24,25,27,28)
InChIKeyRTYGAAPWHHOCCP-UHFFFAOYSA-N
MW463.81 g/mol
LogP4.90
Rot. Bonds5

About 6-[4-[5-[4-chloro-3-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]phenoxy]pyrimidine-2,4-diamine

6-[4-[5-[4-chloro-3-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]phenoxy]pyrimidine-2,4-diamine (PubChem CID 11691201) has the molecular formula C19H13ClF3N7O2 and a molecular weight of 463.81 g/mol. Its IUPAC name is 6-[4-[5-[4-chloro-3-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]phenoxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[4-[5-[4-chloro-3-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]phenoxy]pyrimidine-2,4-diamine
PubChem CID11691201
Molecular FormulaC19H13ClF3N7O2
Molecular Weight463.81 g/mol
Exact Mass463.08
IUPAC Name6-[4-[5-[4-chloro-3-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]phenoxy]pyrimidine-2,4-diamine
SMILESNc1cc(Oc2ccc(-c3nnc(Nc4ccc(Cl)c(C(F)(F)F)c4)o3)cc2)nc(N)n1
InChIInChI=1S/C19H13ClF3N7O2/c20-13-6-3-10(7-12(13)19(21,22)23)26-18-30-29-16(32-18)9-1-4-11(5-2-9)31-15-8-14(24)27-17(25)28-15/h1-8H,(H,26,30)(H4,24,25,27,28)
InChIKeyRTYGAAPWHHOCCP-UHFFFAOYSA-N
XLogP4.90
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.81
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[4-chloro-3-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]phenoxy]pyrimidine-2,4-diamine?
The IUPAC name of 6-[4-[5-[4-chloro-3-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]phenoxy]pyrimidine-2,4-diamine (CID 11691201) is 6-[4-[5-[4-chloro-3-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]phenoxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[4-[5-[4-chloro-3-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]phenoxy]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[4-[5-[4-chloro-3-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]phenoxy]pyrimidine-2,4-diamine is Nc1cc(Oc2ccc(-c3nnc(Nc4ccc(Cl)c(C(F)(F)F)c4)o3)cc2)nc(N)n1.
What is the InChIKey of 6-[4-[5-[4-chloro-3-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]phenoxy]pyrimidine-2,4-diamine?
The InChIKey is RTYGAAPWHHOCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N7O2/c20-13-6-3-10(7-12(13)19(21,22)23)26-18-30-29-16(32-18)9-1-4-11(5-2-9)31-15-8-14(24)27-17(25)28-15/h1-8H,(H,26,30)(H4,24,25,27,28).
What are the key properties of 6-[4-[5-[4-chloro-3-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]phenoxy]pyrimidine-2,4-diamine?
6-[4-[5-[4-chloro-3-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]phenoxy]pyrimidine-2,4-diamine has a molecular weight of 463.81 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-[4-chloro-3-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]phenoxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 11691201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).