N-[(4-heptoxyphenyl)methylideneamino]-2-phenyl-6-(trifluoromethyl)pyrimidin-4-amine

C25H27F3N4O — CID 3146370

IUPACN-[(4-heptoxyphenyl)methylideneamino]-2-phenyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCCCCCCCOc1ccc(C=NNc2cc(C(F)(F)F)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H27F3N4O/c1-2-3-4-5-9-16-33-21-14-12-19(13-15-21)18-29-32-23-17-22(25(26,27)28)30-24(31-23)20-10-7-6-8-11-20/h6-8,10-15,17-18H,2-5,9,16H2,1H3,(H,30,31,32)
InChIKeyVOODIMZHMWSBJG-UHFFFAOYSA-N
MW456.51 g/mol
LogP6.96
Rot. Bonds11

About N-[(4-heptoxyphenyl)methylideneamino]-2-phenyl-6-(trifluoromethyl)pyrimidin-4-amine

N-[(4-heptoxyphenyl)methylideneamino]-2-phenyl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 3146370) has the molecular formula C25H27F3N4O and a molecular weight of 456.51 g/mol. Its IUPAC name is N-[(4-heptoxyphenyl)methylideneamino]-2-phenyl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-heptoxyphenyl)methylideneamino]-2-phenyl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID3146370
Molecular FormulaC25H27F3N4O
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC NameN-[(4-heptoxyphenyl)methylideneamino]-2-phenyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCCCCCCCOc1ccc(C=NNc2cc(C(F)(F)F)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H27F3N4O/c1-2-3-4-5-9-16-33-21-14-12-19(13-15-21)18-29-32-23-17-22(25(26,27)28)30-24(31-23)20-10-7-6-8-11-20/h6-8,10-15,17-18H,2-5,9,16H2,1H3,(H,30,31,32)
InChIKeyVOODIMZHMWSBJG-UHFFFAOYSA-N
XLogP6.96
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(benzylideneamino)-4-nonoxyaniline
CID 69412434
5-methyl-N-[(E)-(4-pentoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110338681
N-[(Z)-(4-hexoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 42337314
2-[4-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol
CID 135472546
N-[(Z)-(4-pentoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 42336780
N-[(Z)-(4-heptoxyphenyl)methylideneamino]-4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-amine
CID 98068073
N-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine
CID 2841999
N-[(E)-(4-butoxyphenyl)methylideneamino]aniline
CID 110337210
N-[(4-butoxyphenyl)methylideneamino]-4-methyl-6-phenylpyrimidin-2-amine
CID 2842180
2,4-difluoro-N-[(4-hexoxyphenyl)methylideneamino]aniline
CID 4155151
N,N-diethyl-6-[2-[(4-octoxyphenyl)methylidene]hydrazinyl]pyridine-3-sulfonamide
CID 5026433
N-[(Z)-(4-hexoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7929860

Frequently Asked Questions

What is the IUPAC name of N-[(4-heptoxyphenyl)methylideneamino]-2-phenyl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[(4-heptoxyphenyl)methylideneamino]-2-phenyl-6-(trifluoromethyl)pyrimidin-4-amine (CID 3146370) is N-[(4-heptoxyphenyl)methylideneamino]-2-phenyl-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[(4-heptoxyphenyl)methylideneamino]-2-phenyl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[(4-heptoxyphenyl)methylideneamino]-2-phenyl-6-(trifluoromethyl)pyrimidin-4-amine is CCCCCCCOc1ccc(C=NNc2cc(C(F)(F)F)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[(4-heptoxyphenyl)methylideneamino]-2-phenyl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is VOODIMZHMWSBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O/c1-2-3-4-5-9-16-33-21-14-12-19(13-15-21)18-29-32-23-17-22(25(26,27)28)30-24(31-23)20-10-7-6-8-11-20/h6-8,10-15,17-18H,2-5,9,16H2,1H3,(H,30,31,32).
What are the key properties of N-[(4-heptoxyphenyl)methylideneamino]-2-phenyl-6-(trifluoromethyl)pyrimidin-4-amine?
N-[(4-heptoxyphenyl)methylideneamino]-2-phenyl-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 456.51 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-heptoxyphenyl)methylideneamino]-2-phenyl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 3146370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).