2-N-(2-iodophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine

C18H11F3IN5S — CID 89302742

IUPAC2-N-(2-iodophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESFC(F)(F)c1ccc(Nc2ncnc3sc(Nc4ccccc4I)nc23)cc1
InChIInChI=1S/C18H11F3IN5S/c19-18(20,21)10-5-7-11(8-6-10)25-15-14-16(24-9-23-15)28-17(27-14)26-13-4-2-1-3-12(13)22/h1-9H,(H,26,27)(H,23,24,25)
InChIKeyZVAFORGHODCMPU-UHFFFAOYSA-N
MW513.29 g/mol
LogP6.20
Rot. Bonds4

About 2-N-(2-iodophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine

2-N-(2-iodophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (PubChem CID 89302742) has the molecular formula C18H11F3IN5S and a molecular weight of 513.29 g/mol. Its IUPAC name is 2-N-(2-iodophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name2-N-(2-iodophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
PubChem CID89302742
Molecular FormulaC18H11F3IN5S
Molecular Weight513.29 g/mol
Exact Mass512.97
IUPAC Name2-N-(2-iodophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESFC(F)(F)c1ccc(Nc2ncnc3sc(Nc4ccccc4I)nc23)cc1
InChIInChI=1S/C18H11F3IN5S/c19-18(20,21)10-5-7-11(8-6-10)25-15-14-16(24-9-23-15)28-17(27-14)26-13-4-2-1-3-12(13)22/h1-9H,(H,26,27)(H,23,24,25)
InChIKeyZVAFORGHODCMPU-UHFFFAOYSA-N
XLogP6.20
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.29
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-iodophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The IUPAC name of 2-N-(2-iodophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (CID 89302742) is 2-N-(2-iodophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 2-N-(2-iodophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The canonical SMILES for 2-N-(2-iodophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is FC(F)(F)c1ccc(Nc2ncnc3sc(Nc4ccccc4I)nc23)cc1.
What is the InChIKey of 2-N-(2-iodophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The InChIKey is ZVAFORGHODCMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3IN5S/c19-18(20,21)10-5-7-11(8-6-10)25-15-14-16(24-9-23-15)28-17(27-14)26-13-4-2-1-3-12(13)22/h1-9H,(H,26,27)(H,23,24,25).
What are the key properties of 2-N-(2-iodophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
2-N-(2-iodophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine has a molecular weight of 513.29 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-iodophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 89302742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).