6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-4-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine

C21H21FN8 — CID 2833185

IUPAC6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-4-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
SMILESCc1[nH]c2ccccc2c1C=NNc1nc(Nc2ccc(F)cc2)nc(N(C)C)n1
InChIInChI=1S/C21H21FN8/c1-13-17(16-6-4-5-7-18(16)24-13)12-23-29-20-26-19(27-21(28-20)30(2)3)25-15-10-8-14(22)9-11-15/h4-12,24H,1-3H3,(H2,25,26,27,28,29)
InChIKeyCMWBEJXPLWZTNT-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.06
Rot. Bonds6

About 6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-4-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine

6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-4-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine (PubChem CID 2833185) has the molecular formula C21H21FN8 and a molecular weight of 404.45 g/mol. Its IUPAC name is 6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-4-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-4-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
PubChem CID2833185
Molecular FormulaC21H21FN8
Molecular Weight404.45 g/mol
Exact Mass404.19
IUPAC Name6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-4-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
SMILESCc1[nH]c2ccccc2c1C=NNc1nc(Nc2ccc(F)cc2)nc(N(C)C)n1
InChIInChI=1S/C21H21FN8/c1-13-17(16-6-4-5-7-18(16)24-13)12-23-29-20-26-19(27-21(28-20)30(2)3)25-15-10-8-14(22)9-11-15/h4-12,24H,1-3H3,(H2,25,26,27,28,29)
InChIKeyCMWBEJXPLWZTNT-UHFFFAOYSA-N
XLogP4.06
TPSA94.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-4-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-4-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine (CID 2833185) is 6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-4-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-4-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-4-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine is Cc1[nH]c2ccccc2c1C=NNc1nc(Nc2ccc(F)cc2)nc(N(C)C)n1.
What is the InChIKey of 6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-4-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is CMWBEJXPLWZTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8/c1-13-17(16-6-4-5-7-18(16)24-13)12-23-29-20-26-19(27-21(28-20)30(2)3)25-15-10-8-14(22)9-11-15/h4-12,24H,1-3H3,(H2,25,26,27,28,29).
What are the key properties of 6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-4-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-4-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 404.45 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-4-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 2833185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).