2-N-(4-fluorophenyl)-4-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]quinazoline-2,4-diamine

C22H14F2N6S — CID 171115336

IUPAC2-N-(4-fluorophenyl)-4-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]quinazoline-2,4-diamine
SMILESFc1ccc(Nc2nc(Nc3nnc(-c4ccc(F)cc4)s3)c3ccccc3n2)cc1
InChIInChI=1S/C22H14F2N6S/c23-14-7-5-13(6-8-14)20-29-30-22(31-20)28-19-17-3-1-2-4-18(17)26-21(27-19)25-16-11-9-15(24)10-12-16/h1-12H,(H2,25,26,27,28,30)
InChIKeyLTXPSPIOLJFRQE-UHFFFAOYSA-N
MW432.46 g/mol
LogP5.91
Rot. Bonds5

About 2-N-(4-fluorophenyl)-4-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]quinazoline-2,4-diamine

2-N-(4-fluorophenyl)-4-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]quinazoline-2,4-diamine (PubChem CID 171115336) has the molecular formula C22H14F2N6S and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-N-(4-fluorophenyl)-4-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-fluorophenyl)-4-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]quinazoline-2,4-diamine
PubChem CID171115336
Molecular FormulaC22H14F2N6S
Molecular Weight432.46 g/mol
Exact Mass432.10
IUPAC Name2-N-(4-fluorophenyl)-4-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]quinazoline-2,4-diamine
SMILESFc1ccc(Nc2nc(Nc3nnc(-c4ccc(F)cc4)s3)c3ccccc3n2)cc1
InChIInChI=1S/C22H14F2N6S/c23-14-7-5-13(6-8-14)20-29-30-22(31-20)28-19-17-3-1-2-4-18(17)26-21(27-19)25-16-11-9-15(24)10-12-16/h1-12H,(H2,25,26,27,28,30)
InChIKeyLTXPSPIOLJFRQE-UHFFFAOYSA-N
XLogP5.91
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.46
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluorophenyl)-4-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]quinazoline-2,4-diamine?
The IUPAC name of 2-N-(4-fluorophenyl)-4-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]quinazoline-2,4-diamine (CID 171115336) is 2-N-(4-fluorophenyl)-4-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-(4-fluorophenyl)-4-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]quinazoline-2,4-diamine?
The canonical SMILES for 2-N-(4-fluorophenyl)-4-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]quinazoline-2,4-diamine is Fc1ccc(Nc2nc(Nc3nnc(-c4ccc(F)cc4)s3)c3ccccc3n2)cc1.
What is the InChIKey of 2-N-(4-fluorophenyl)-4-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]quinazoline-2,4-diamine?
The InChIKey is LTXPSPIOLJFRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N6S/c23-14-7-5-13(6-8-14)20-29-30-22(31-20)28-19-17-3-1-2-4-18(17)26-21(27-19)25-16-11-9-15(24)10-12-16/h1-12H,(H2,25,26,27,28,30).
What are the key properties of 2-N-(4-fluorophenyl)-4-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]quinazoline-2,4-diamine?
2-N-(4-fluorophenyl)-4-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]quinazoline-2,4-diamine has a molecular weight of 432.46 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluorophenyl)-4-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]quinazoline-2,4-diamine is sourced from PubChem (CID 171115336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).