N-[3-chloro-4-[2-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C19H12ClF3N4O — CID 56851588

IUPACN-[3-chloro-4-[2-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccccc1Oc1ccc(Nc2ncnc3cc[nH]c23)cc1Cl
InChIInChI=1S/C19H12ClF3N4O/c20-13-9-11(27-18-17-14(7-8-24-17)25-10-26-18)5-6-16(13)28-15-4-2-1-3-12(15)19(21,22)23/h1-10,24H,(H,25,26,27)
InChIKeyLVNYQEFSHJDOCT-UHFFFAOYSA-N
MW404.78 g/mol
LogP6.17
Rot. Bonds4

About N-[3-chloro-4-[2-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

N-[3-chloro-4-[2-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 56851588) has the molecular formula C19H12ClF3N4O and a molecular weight of 404.78 g/mol. Its IUPAC name is N-[3-chloro-4-[2-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[2-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID56851588
Molecular FormulaC19H12ClF3N4O
Molecular Weight404.78 g/mol
Exact Mass404.07
IUPAC NameN-[3-chloro-4-[2-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccccc1Oc1ccc(Nc2ncnc3cc[nH]c23)cc1Cl
InChIInChI=1S/C19H12ClF3N4O/c20-13-9-11(27-18-17-14(7-8-24-17)25-10-26-18)5-6-16(13)28-15-4-2-1-3-12(15)19(21,22)23/h1-10,24H,(H,25,26,27)
InChIKeyLVNYQEFSHJDOCT-UHFFFAOYSA-N
XLogP6.17
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.78
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[2-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 56851588) is N-[3-chloro-4-[2-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[2-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[2-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is FC(F)(F)c1ccccc1Oc1ccc(Nc2ncnc3cc[nH]c23)cc1Cl.
What is the InChIKey of N-[3-chloro-4-[2-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is LVNYQEFSHJDOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O/c20-13-9-11(27-18-17-14(7-8-24-17)25-10-26-18)5-6-16(13)28-15-4-2-1-3-12(15)19(21,22)23/h1-10,24H,(H,25,26,27).
What are the key properties of N-[3-chloro-4-[2-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
N-[3-chloro-4-[2-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 404.78 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[2-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56851588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).