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

C16H9Cl2F3N6O2 — CID 23479683

IUPAC6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)cn2)ncnc1Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H9Cl2F3N6O2/c17-9-2-4-12(22-6-9)26-15-13(27(28)29)14(23-7-24-15)25-11-5-8(16(19,20)21)1-3-10(11)18/h1-7H,(H2,22,23,24,25,26)
InChIKeyYLDWDHHNMGRVKC-UHFFFAOYSA-N
MW445.19 g/mol
LogP5.59
Rot. Bonds5

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

6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 23479683) has the molecular formula C16H9Cl2F3N6O2 and a molecular weight of 445.19 g/mol. Its IUPAC name is 6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
PubChem CID23479683
Molecular FormulaC16H9Cl2F3N6O2
Molecular Weight445.19 g/mol
Exact Mass444.01
IUPAC Name6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)cn2)ncnc1Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H9Cl2F3N6O2/c17-9-2-4-12(22-6-9)26-15-13(27(28)29)14(23-7-24-15)25-11-5-8(16(19,20)21)1-3-10(11)18/h1-7H,(H2,22,23,24,25,26)
InChIKeyYLDWDHHNMGRVKC-UHFFFAOYSA-N
XLogP5.59
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.19
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine with MolForge

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Related Compounds

4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23479681
4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485493
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
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479652
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23479615
6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22531223
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
4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23478729
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479585
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23479662

Frequently Asked Questions

What is the IUPAC name of 6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine (CID 23479683) is 6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc(Cl)cn2)ncnc1Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is YLDWDHHNMGRVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F3N6O2/c17-9-2-4-12(22-6-9)26-15-13(27(28)29)14(23-7-24-15)25-11-5-8(16(19,20)21)1-3-10(11)18/h1-7H,(H2,22,23,24,25,26).
What are the key properties of 6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine?
6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 445.19 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23479683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).