N-(2-aminopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide

C19H12ClF3N6O2 — CID 25068620

IUPACN-(2-aminopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide
SMILESNc1ncc(NC(=O)c2c(Cl)ccc3c(Nc4cccc(C(F)(F)F)c4)noc23)cn1
InChIInChI=1S/C19H12ClF3N6O2/c20-13-5-4-12-15(14(13)17(30)28-11-7-25-18(24)26-8-11)31-29-16(12)27-10-3-1-2-9(6-10)19(21,22)23/h1-8H,(H,27,29)(H,28,30)(H2,24,25,26)
InChIKeyJQQIXSUDXIHIJC-UHFFFAOYSA-N
MW448.79 g/mol
LogP4.87
Rot. Bonds4

About N-(2-aminopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide

N-(2-aminopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide (PubChem CID 25068620) has the molecular formula C19H12ClF3N6O2 and a molecular weight of 448.79 g/mol. Its IUPAC name is N-(2-aminopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide.

Molecular Properties

Compound NameN-(2-aminopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide
PubChem CID25068620
Molecular FormulaC19H12ClF3N6O2
Molecular Weight448.79 g/mol
Exact Mass448.07
IUPAC NameN-(2-aminopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide
SMILESNc1ncc(NC(=O)c2c(Cl)ccc3c(Nc4cccc(C(F)(F)F)c4)noc23)cn1
InChIInChI=1S/C19H12ClF3N6O2/c20-13-5-4-12-15(14(13)17(30)28-11-7-25-18(24)26-8-11)31-29-16(12)27-10-3-1-2-9(6-10)19(21,22)23/h1-8H,(H,27,29)(H,28,30)(H2,24,25,26)
InChIKeyJQQIXSUDXIHIJC-UHFFFAOYSA-N
XLogP4.87
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.79
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?
The IUPAC name of N-(2-aminopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide (CID 25068620) is N-(2-aminopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide.
What is the SMILES notation for N-(2-aminopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?
The canonical SMILES for N-(2-aminopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide is Nc1ncc(NC(=O)c2c(Cl)ccc3c(Nc4cccc(C(F)(F)F)c4)noc23)cn1.
What is the InChIKey of N-(2-aminopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?
The InChIKey is JQQIXSUDXIHIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N6O2/c20-13-5-4-12-15(14(13)17(30)28-11-7-25-18(24)26-8-11)31-29-16(12)27-10-3-1-2-9(6-10)19(21,22)23/h1-8H,(H,27,29)(H,28,30)(H2,24,25,26).
What are the key properties of N-(2-aminopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?
N-(2-aminopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide has a molecular weight of 448.79 g/mol, XLogP of 4.87, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide is sourced from PubChem (CID 25068620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).