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

C17H12ClF3N6O3 — CID 22533481

IUPAC4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(Nc3ncc(C(F)(F)F)cc3Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H12ClF3N6O3/c1-30-11-4-2-10(3-5-11)25-15-13(27(28)29)16(24-8-23-15)26-14-12(18)6-9(7-22-14)17(19,20)21/h2-8H,1H3,(H2,22,23,24,25,26)
InChIKeyZNURTBPKLGISGT-UHFFFAOYSA-N
MW440.77 g/mol
LogP4.95
Rot. Bonds6

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

4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22533481) has the molecular formula C17H12ClF3N6O3 and a molecular weight of 440.77 g/mol. Its IUPAC name is 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22533481
Molecular FormulaC17H12ClF3N6O3
Molecular Weight440.77 g/mol
Exact Mass440.06
IUPAC Name4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(Nc3ncc(C(F)(F)F)cc3Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H12ClF3N6O3/c1-30-11-4-2-10(3-5-11)25-15-13(27(28)29)16(24-8-23-15)26-14-12(18)6-9(7-22-14)17(19,20)21/h2-8H,1H3,(H2,22,23,24,25,26)
InChIKeyZNURTBPKLGISGT-UHFFFAOYSA-N
XLogP4.95
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.77
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine with MolForge

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Related Compounds

6-N-(4-butoxyphenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine
CID 23495222
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23487051
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22534207
4-N-(4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486954
6-N-(4-bromo-2-fluorophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine
CID 22537747
6-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 45274364
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22537852
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479585
methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate
CID 19149489
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23479800
6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23487153
5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22538576

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 22533481) is 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine is COc1ccc(Nc2ncnc(Nc3ncc(C(F)(F)F)cc3Cl)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is ZNURTBPKLGISGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N6O3/c1-30-11-4-2-10(3-5-11)25-15-13(27(28)29)16(24-8-23-15)26-14-12(18)6-9(7-22-14)17(19,20)21/h2-8H,1H3,(H2,22,23,24,25,26).
What are the key properties of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 440.77 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22533481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).