4-(4-bromophenyl)-N-[(Z)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine

C24H14BrF5N4 — CID 5339080

IUPAC4-(4-bromophenyl)-N-[(Z)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine
SMILESC/C(=N/Nc1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H14BrF5N4/c1-12(18-19(26)21(28)23(30)22(29)20(18)27)33-34-24-31-16(13-5-3-2-4-6-13)11-17(32-24)14-7-9-15(25)10-8-14/h2-11H,1H3,(H,31,32,34)/b33-12-
InChIKeyWYYXOTKUPHTKFV-OHSLDDHESA-N
MW533.30 g/mol
LogP7.10
Rot. Bonds5

About 4-(4-bromophenyl)-N-[(Z)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine

4-(4-bromophenyl)-N-[(Z)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine (PubChem CID 5339080) has the molecular formula C24H14BrF5N4 and a molecular weight of 533.30 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-[(Z)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-[(Z)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine
PubChem CID5339080
Molecular FormulaC24H14BrF5N4
Molecular Weight533.30 g/mol
Exact Mass532.03
IUPAC Name4-(4-bromophenyl)-N-[(Z)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine
SMILESC/C(=N/Nc1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H14BrF5N4/c1-12(18-19(26)21(28)23(30)22(29)20(18)27)33-34-24-31-16(13-5-3-2-4-6-13)11-17(32-24)14-7-9-15(25)10-8-14/h2-11H,1H3,(H,31,32,34)/b33-12-
InChIKeyWYYXOTKUPHTKFV-OHSLDDHESA-N
XLogP7.10
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.30
LogP ≤ 57.10
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

4-(4-chlorophenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine
CID 7451972
2-[(E)-[[4-(4-bromophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]phenol
CID 135443156
N-[(E)-1-(4-ethylphenyl)ethylideneamino]-4,6-diphenylpyrimidin-2-amine
CID 5338885
2-[(Z)-N-[[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]-C-methylcarbonimidoyl]phenol
CID 136747859
N-[(E)-1-(4-bromophenyl)ethylideneamino]-2-(4-fluorophenyl)-6-phenylpyridine-4-carboxamide
CID 44723208
N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine
CID 5338887
4-(4-bromophenyl)-N-[(4-methoxyphenyl)methylideneamino]-6-phenylpyrimidin-2-amine
CID 3092304
4-[N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-2-methylphenol
CID 3091873
4-[[[4-(4-bromophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 3092307
2-[6-(4-bromophenyl)-2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]pyrimidin-4-yl]phenol
CID 135421745
2-[2-[2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]-6-phenylpyrimidin-4-yl]phenol
CID 3092887
4-[C-methyl-N-[(4-methyl-6-phenylpyrimidin-2-yl)amino]carbonimidoyl]phenol
CID 2842182

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-[(Z)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine?
The IUPAC name of 4-(4-bromophenyl)-N-[(Z)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine (CID 5339080) is 4-(4-bromophenyl)-N-[(Z)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine.
What is the SMILES notation for 4-(4-bromophenyl)-N-[(Z)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine?
The canonical SMILES for 4-(4-bromophenyl)-N-[(Z)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine is C/C(=N/Nc1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-(4-bromophenyl)-N-[(Z)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine?
The InChIKey is WYYXOTKUPHTKFV-OHSLDDHESA-N. The full InChI is InChI=1S/C24H14BrF5N4/c1-12(18-19(26)21(28)23(30)22(29)20(18)27)33-34-24-31-16(13-5-3-2-4-6-13)11-17(32-24)14-7-9-15(25)10-8-14/h2-11H,1H3,(H,31,32,34)/b33-12-.
What are the key properties of 4-(4-bromophenyl)-N-[(Z)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine?
4-(4-bromophenyl)-N-[(Z)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine has a molecular weight of 533.30 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-[(Z)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine is sourced from PubChem (CID 5339080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).