4-chloro-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-pyrrolidin-1-ylpyrimidin-2-amine

C16H15ClF3N7O2 — CID 55530917

IUPAC4-chloro-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-pyrrolidin-1-ylpyrimidin-2-amine
SMILESNc1nc(Cl)c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(N2CCCC2)n1
InChIInChI=1S/C16H15ClF3N7O2/c17-13-10(14(24-15(21)23-13)26-5-1-2-6-26)8-22-25-11-4-3-9(16(18,19)20)7-12(11)27(28)29/h3-4,7-8,25H,1-2,5-6H2,(H2,21,23,24)/b22-8+
InChIKeyAUTDXKALCSKTCB-GZIVZEMBSA-N
MW429.79 g/mol
LogP3.69
Rot. Bonds5

About 4-chloro-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-pyrrolidin-1-ylpyrimidin-2-amine

4-chloro-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-pyrrolidin-1-ylpyrimidin-2-amine (PubChem CID 55530917) has the molecular formula C16H15ClF3N7O2 and a molecular weight of 429.79 g/mol. Its IUPAC name is 4-chloro-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-pyrrolidin-1-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-pyrrolidin-1-ylpyrimidin-2-amine
PubChem CID55530917
Molecular FormulaC16H15ClF3N7O2
Molecular Weight429.79 g/mol
Exact Mass429.09
IUPAC Name4-chloro-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-pyrrolidin-1-ylpyrimidin-2-amine
SMILESNc1nc(Cl)c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(N2CCCC2)n1
InChIInChI=1S/C16H15ClF3N7O2/c17-13-10(14(24-15(21)23-13)26-5-1-2-6-26)8-22-25-11-4-3-9(16(18,19)20)7-12(11)27(28)29/h3-4,7-8,25H,1-2,5-6H2,(H2,21,23,24)/b22-8+
InChIKeyAUTDXKALCSKTCB-GZIVZEMBSA-N
XLogP3.69
TPSA122.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.79
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126114790
4-chloro-2-nitro-6-[[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 3298245
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]benzoic acid
CID 6272901
4-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135799228
N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111855
N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 4147907
2-nitro-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5165965
2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 3610108
N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126113442
N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126071054
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-pyrrolidin-1-ylpyrimidin-2-amine?
The IUPAC name of 4-chloro-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-pyrrolidin-1-ylpyrimidin-2-amine (CID 55530917) is 4-chloro-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-pyrrolidin-1-ylpyrimidin-2-amine.
What is the SMILES notation for 4-chloro-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-pyrrolidin-1-ylpyrimidin-2-amine?
The canonical SMILES for 4-chloro-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-pyrrolidin-1-ylpyrimidin-2-amine is Nc1nc(Cl)c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(N2CCCC2)n1.
What is the InChIKey of 4-chloro-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-pyrrolidin-1-ylpyrimidin-2-amine?
The InChIKey is AUTDXKALCSKTCB-GZIVZEMBSA-N. The full InChI is InChI=1S/C16H15ClF3N7O2/c17-13-10(14(24-15(21)23-13)26-5-1-2-6-26)8-22-25-11-4-3-9(16(18,19)20)7-12(11)27(28)29/h3-4,7-8,25H,1-2,5-6H2,(H2,21,23,24)/b22-8+.
What are the key properties of 4-chloro-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-pyrrolidin-1-ylpyrimidin-2-amine?
4-chloro-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-pyrrolidin-1-ylpyrimidin-2-amine has a molecular weight of 429.79 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-pyrrolidin-1-ylpyrimidin-2-amine is sourced from PubChem (CID 55530917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).