4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,4,5-trifluorophenyl)pyrimidine-2,4,6-triamine

C24H20F3N9 — CID 139976405

IUPAC4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,4,5-trifluorophenyl)pyrimidine-2,4,6-triamine
SMILESCC(=NNc1cc(NN=C(C)c2ccncc2)nc(Nc2cc(F)c(F)cc2F)n1)c1ccncc1
InChIInChI=1S/C24H20F3N9/c1-14(16-3-7-28-8-4-16)33-35-22-13-23(36-34-15(2)17-5-9-29-10-6-17)32-24(31-22)30-21-12-19(26)18(25)11-20(21)27/h3-13H,1-2H3,(H3,30,31,32,35,36)
InChIKeyXEUBDEFABMTCKA-UHFFFAOYSA-N
MW491.48 g/mol
LogP5.10
Rot. Bonds8

About 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,4,5-trifluorophenyl)pyrimidine-2,4,6-triamine

4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,4,5-trifluorophenyl)pyrimidine-2,4,6-triamine (PubChem CID 139976405) has the molecular formula C24H20F3N9 and a molecular weight of 491.48 g/mol. Its IUPAC name is 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,4,5-trifluorophenyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,4,5-trifluorophenyl)pyrimidine-2,4,6-triamine
PubChem CID139976405
Molecular FormulaC24H20F3N9
Molecular Weight491.48 g/mol
Exact Mass491.18
IUPAC Name4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,4,5-trifluorophenyl)pyrimidine-2,4,6-triamine
SMILESCC(=NNc1cc(NN=C(C)c2ccncc2)nc(Nc2cc(F)c(F)cc2F)n1)c1ccncc1
InChIInChI=1S/C24H20F3N9/c1-14(16-3-7-28-8-4-16)33-35-22-13-23(36-34-15(2)17-5-9-29-10-6-17)32-24(31-22)30-21-12-19(26)18(25)11-20(21)27/h3-13H,1-2H3,(H3,30,31,32,35,36)
InChIKeyXEUBDEFABMTCKA-UHFFFAOYSA-N
XLogP5.10
TPSA112.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Jnj-38893777
CID 16742146
2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52949700
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
4-N-(3-fluorophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328069
Pyrazolo[1,5-b]pyridazine deriv. 89
CID 6539431
4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine
CID 6539440
Pyrazolo[1,5-b]pyridazine deriv. 100
CID 6539442
(4Z)-4-[(2E)-(4-fluorobenzylidene)hydrazinylidene]-2-(pyridin-3-yl)-3,4-dihydroquinazoline
CID 6866505
4,6-dimethyl-2-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]pyrimidine
CID 9609651
N-benzyl-4-[(2E)-2-(4-fluorobenzylidene)hydrazinyl]-6-methylpyrimidin-2-amine
CID 9629464
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2-pyridin-2-ylquinazolin-4-amine
CID 9636918

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,4,5-trifluorophenyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,4,5-trifluorophenyl)pyrimidine-2,4,6-triamine (CID 139976405) is 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,4,5-trifluorophenyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,4,5-trifluorophenyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,4,5-trifluorophenyl)pyrimidine-2,4,6-triamine is CC(=NNc1cc(NN=C(C)c2ccncc2)nc(Nc2cc(F)c(F)cc2F)n1)c1ccncc1.
What is the InChIKey of 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,4,5-trifluorophenyl)pyrimidine-2,4,6-triamine?
The InChIKey is XEUBDEFABMTCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N9/c1-14(16-3-7-28-8-4-16)33-35-22-13-23(36-34-15(2)17-5-9-29-10-6-17)32-24(31-22)30-21-12-19(26)18(25)11-20(21)27/h3-13H,1-2H3,(H3,30,31,32,35,36).
What are the key properties of 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,4,5-trifluorophenyl)pyrimidine-2,4,6-triamine?
4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,4,5-trifluorophenyl)pyrimidine-2,4,6-triamine has a molecular weight of 491.48 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-(2,4,5-trifluorophenyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).