4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine

C17H9Cl3F3N5O2 — CID 23479681

IUPAC4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2cc(C(F)(F)F)ccc2Cl)ncnc1Nc1cccc(Cl)c1Cl
InChIInChI=1S/C17H9Cl3F3N5O2/c18-9-5-4-8(17(21,22)23)6-12(9)27-16-14(28(29)30)15(24-7-25-16)26-11-3-1-2-10(19)13(11)20/h1-7H,(H2,24,25,26,27)
InChIKeyLBMWCBOUXMRBRM-UHFFFAOYSA-N
MW478.65 g/mol
LogP6.85
Rot. Bonds5

About 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine

4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23479681) has the molecular formula C17H9Cl3F3N5O2 and a molecular weight of 478.65 g/mol. Its IUPAC name is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23479681
Molecular FormulaC17H9Cl3F3N5O2
Molecular Weight478.65 g/mol
Exact Mass476.98
IUPAC Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2cc(C(F)(F)F)ccc2Cl)ncnc1Nc1cccc(Cl)c1Cl
InChIInChI=1S/C17H9Cl3F3N5O2/c18-9-5-4-8(17(21,22)23)6-12(9)27-16-14(28(29)30)15(24-7-25-16)26-11-3-1-2-10(19)13(11)20/h1-7H,(H2,24,25,26,27)
InChIKeyLBMWCBOUXMRBRM-UHFFFAOYSA-N
XLogP6.85
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.65
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479652
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479585
6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479683
1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23479602
6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479598
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23479604
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23479615
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23479662
4-bromo-N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479723
N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 23479719
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23479619
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-imidazol-1-yl-5-nitropyrimidin-4-amine
CID 23479805

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (CID 23479681) is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2cc(C(F)(F)F)ccc2Cl)ncnc1Nc1cccc(Cl)c1Cl.
What is the InChIKey of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is LBMWCBOUXMRBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3F3N5O2/c18-9-5-4-8(17(21,22)23)6-12(9)27-16-14(28(29)30)15(24-7-25-16)26-11-3-1-2-10(19)13(11)20/h1-7H,(H2,24,25,26,27).
What are the key properties of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 478.65 g/mol, XLogP of 6.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23479681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).