N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine

C23H13F5N4 — CID 5338887

IUPACN-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine
SMILESFc1c(F)c(F)c(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(F)c1F
InChIInChI=1S/C23H13F5N4/c24-18-15(19(25)21(27)22(28)20(18)26)12-29-32-23-30-16(13-7-3-1-4-8-13)11-17(31-23)14-9-5-2-6-10-14/h1-12H,(H,30,31,32)/b29-12+
InChIKeyYVEFTAVSQOUNHO-XKJRVUDJSA-N
MW440.38 g/mol
LogP5.95
Rot. Bonds5

About N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine

N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine (PubChem CID 5338887) has the molecular formula C23H13F5N4 and a molecular weight of 440.38 g/mol. Its IUPAC name is N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine
PubChem CID5338887
Molecular FormulaC23H13F5N4
Molecular Weight440.38 g/mol
Exact Mass440.11
IUPAC NameN-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine
SMILESFc1c(F)c(F)c(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(F)c1F
InChIInChI=1S/C23H13F5N4/c24-18-15(19(25)21(27)22(28)20(18)26)12-29-32-23-30-16(13-7-3-1-4-8-13)11-17(31-23)14-9-5-2-6-10-14/h1-12H,(H,30,31,32)/b29-12+
InChIKeyYVEFTAVSQOUNHO-XKJRVUDJSA-N
XLogP5.95
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.38
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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

2-[2-[2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]-6-phenylpyrimidin-4-yl]phenol
CID 3092887
N-[(4-fluorophenyl)methylideneamino]-4-(4-methylphenyl)-6-phenylpyrimidin-2-amine
CID 2842311
N-(benzylideneamino)-4-(4-methylphenyl)-6-phenylpyrimidin-2-amine
CID 2842306
2-[2-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-6-phenylpyrimidin-4-yl]phenol
CID 2842336
6-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-2-phenylpyrimidin-4-amine
CID 2842279
2-[(E)-[[4-(4-bromophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]phenol
CID 135443156
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine
CID 5338271
N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 124845821
1-[(Z)-[(4-methyl-6-phenylpyrimidin-2-yl)hydrazinylidene]methyl]naphthalen-2-ol
CID 136767772
4-(4-bromophenyl)-N-[(4-methoxyphenyl)methylideneamino]-6-phenylpyrimidin-2-amine
CID 3092304
2-[2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-6-phenylpyrimidin-4-yl]phenol
CID 135458790
N-(anthracen-9-ylmethylideneamino)-5-phenyl-1,2,4-triazin-3-amine
CID 6834108

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine?
The IUPAC name of N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine (CID 5338887) is N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine is Fc1c(F)c(F)c(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(F)c1F.
What is the InChIKey of N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine?
The InChIKey is YVEFTAVSQOUNHO-XKJRVUDJSA-N. The full InChI is InChI=1S/C23H13F5N4/c24-18-15(19(25)21(27)22(28)20(18)26)12-29-32-23-30-16(13-7-3-1-4-8-13)11-17(31-23)14-9-5-2-6-10-14/h1-12H,(H,30,31,32)/b29-12+.
What are the key properties of N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine?
N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine has a molecular weight of 440.38 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine is sourced from PubChem (CID 5338887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).