2-N,4-N-bis(4-fluorophenyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride

C20H17ClF2N6S — CID 134152918

IUPAC2-N,4-N-bis(4-fluorophenyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride
SMILESCl.Fc1ccc(Nc2nc(NCc3cccs3)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C20H16F2N6S.ClH/c21-13-3-7-15(8-4-13)24-19-26-18(23-12-17-2-1-11-29-17)27-20(28-19)25-16-9-5-14(22)6-10-16;/h1-11H,12H2,(H3,23,24,25,26,27,28);1H
InChIKeyMFWGEDBCUJIKQP-UHFFFAOYSA-N
MW446.91 g/mol
LogP5.73
Rot. Bonds7

About 2-N,4-N-bis(4-fluorophenyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride

2-N,4-N-bis(4-fluorophenyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride (PubChem CID 134152918) has the molecular formula C20H17ClF2N6S and a molecular weight of 446.91 g/mol. Its IUPAC name is 2-N,4-N-bis(4-fluorophenyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride.

Molecular Properties

Compound Name2-N,4-N-bis(4-fluorophenyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride
PubChem CID134152918
Molecular FormulaC20H17ClF2N6S
Molecular Weight446.91 g/mol
Exact Mass446.09
IUPAC Name2-N,4-N-bis(4-fluorophenyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride
SMILESCl.Fc1ccc(Nc2nc(NCc3cccs3)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C20H16F2N6S.ClH/c21-13-3-7-15(8-4-13)24-19-26-18(23-12-17-2-1-11-29-17)27-20(28-19)25-16-9-5-14(22)6-10-16;/h1-11H,12H2,(H3,23,24,25,26,27,28);1H
InChIKeyMFWGEDBCUJIKQP-UHFFFAOYSA-N
XLogP5.73
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.91
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-N,4-N-bis(4-fluorophenyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride with MolForge

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Related Compounds

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CID 69210327
4-N-methyl-6-pyrazol-1-yl-2-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4-diamine
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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(4-fluorophenyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The IUPAC name of 2-N,4-N-bis(4-fluorophenyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride (CID 134152918) is 2-N,4-N-bis(4-fluorophenyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride.
What is the SMILES notation for 2-N,4-N-bis(4-fluorophenyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The canonical SMILES for 2-N,4-N-bis(4-fluorophenyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride is Cl.Fc1ccc(Nc2nc(NCc3cccs3)nc(Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 2-N,4-N-bis(4-fluorophenyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The InChIKey is MFWGEDBCUJIKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6S.ClH/c21-13-3-7-15(8-4-13)24-19-26-18(23-12-17-2-1-11-29-17)27-20(28-19)25-16-9-5-14(22)6-10-16;/h1-11H,12H2,(H3,23,24,25,26,27,28);1H.
What are the key properties of 2-N,4-N-bis(4-fluorophenyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride?
2-N,4-N-bis(4-fluorophenyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride has a molecular weight of 446.91 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(4-fluorophenyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride is sourced from PubChem (CID 134152918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).