6-N-phenyl-2-N,4-N-bis[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4,6-triamine

C26H19F6N7 — CID 139976380

IUPAC6-N-phenyl-2-N,4-N-bis[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4,6-triamine
SMILESFC(F)(F)c1ccccc1C=NNc1cc(Nc2ccccc2)nc(NN=Cc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C26H19F6N7/c27-25(28,29)20-12-6-4-8-17(20)15-33-38-23-14-22(35-19-10-2-1-3-11-19)36-24(37-23)39-34-16-18-9-5-7-13-21(18)26(30,31)32/h1-16H,(H3,35,36,37,38,39)
InChIKeyARAORLHZUREQEG-UHFFFAOYSA-N
MW543.48 g/mol
LogP7.15
Rot. Bonds8

About 6-N-phenyl-2-N,4-N-bis[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4,6-triamine

6-N-phenyl-2-N,4-N-bis[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4,6-triamine (PubChem CID 139976380) has the molecular formula C26H19F6N7 and a molecular weight of 543.48 g/mol. Its IUPAC name is 6-N-phenyl-2-N,4-N-bis[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-phenyl-2-N,4-N-bis[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4,6-triamine
PubChem CID139976380
Molecular FormulaC26H19F6N7
Molecular Weight543.48 g/mol
Exact Mass543.16
IUPAC Name6-N-phenyl-2-N,4-N-bis[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4,6-triamine
SMILESFC(F)(F)c1ccccc1C=NNc1cc(Nc2ccccc2)nc(NN=Cc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C26H19F6N7/c27-25(28,29)20-12-6-4-8-17(20)15-33-38-23-14-22(35-19-10-2-1-3-11-19)36-24(37-23)39-34-16-18-9-5-7-13-21(18)26(30,31)32/h1-16H,(H3,35,36,37,38,39)
InChIKeyARAORLHZUREQEG-UHFFFAOYSA-N
XLogP7.15
TPSA86.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.48
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[[6-anilino-2-[2-[(5-tert-butyl-2-hydroxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-4-tert-butylphenol
CID 139976285
4-N-phenyl-6-piperidin-1-yl-2-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 5187463
3-[[[6-anilino-2-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 139976250
6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 90484477
2-N,4-N-bis[[4-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine
CID 139976010
2-N,4-N-bis[(4-methoxyphenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
CID 139976229
2-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
CID 139976959
4-[[[6-anilino-2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol
CID 139976192
4-N,4-N-dimethyl-2-propan-2-yl-6-N-[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-4,6-diamine
CID 4099295
3-methyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 9060609
4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 6323143
4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride
CID 163330789

Frequently Asked Questions

What is the IUPAC name of 6-N-phenyl-2-N,4-N-bis[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4,6-triamine?
The IUPAC name of 6-N-phenyl-2-N,4-N-bis[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4,6-triamine (CID 139976380) is 6-N-phenyl-2-N,4-N-bis[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 6-N-phenyl-2-N,4-N-bis[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4,6-triamine?
The canonical SMILES for 6-N-phenyl-2-N,4-N-bis[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4,6-triamine is FC(F)(F)c1ccccc1C=NNc1cc(Nc2ccccc2)nc(NN=Cc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 6-N-phenyl-2-N,4-N-bis[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4,6-triamine?
The InChIKey is ARAORLHZUREQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6N7/c27-25(28,29)20-12-6-4-8-17(20)15-33-38-23-14-22(35-19-10-2-1-3-11-19)36-24(37-23)39-34-16-18-9-5-7-13-21(18)26(30,31)32/h1-16H,(H3,35,36,37,38,39).
What are the key properties of 6-N-phenyl-2-N,4-N-bis[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4,6-triamine?
6-N-phenyl-2-N,4-N-bis[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4,6-triamine has a molecular weight of 543.48 g/mol, XLogP of 7.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-phenyl-2-N,4-N-bis[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).