5-(3-chloro-5-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine

C20H15ClFN7O2 — CID 163281426

IUPAC5-(3-chloro-5-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(-c3cc(F)cc(Cl)c3)c(Nc3cccc([N+](=O)[O-])c3)n2)cn1
InChIInChI=1S/C20H15ClFN7O2/c1-28-11-16(9-24-28)26-20-23-10-18(12-5-13(21)7-14(22)6-12)19(27-20)25-15-3-2-4-17(8-15)29(30)31/h2-11H,1H3,(H2,23,25,26,27)
InChIKeyBDMNVXJQLPLYAJ-UHFFFAOYSA-N
MW439.84 g/mol
LogP5.07
Rot. Bonds6

About 5-(3-chloro-5-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine

5-(3-chloro-5-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine (PubChem CID 163281426) has the molecular formula C20H15ClFN7O2 and a molecular weight of 439.84 g/mol. Its IUPAC name is 5-(3-chloro-5-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(3-chloro-5-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine
PubChem CID163281426
Molecular FormulaC20H15ClFN7O2
Molecular Weight439.84 g/mol
Exact Mass439.10
IUPAC Name5-(3-chloro-5-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(-c3cc(F)cc(Cl)c3)c(Nc3cccc([N+](=O)[O-])c3)n2)cn1
InChIInChI=1S/C20H15ClFN7O2/c1-28-11-16(9-24-28)26-20-23-10-18(12-5-13(21)7-14(22)6-12)19(27-20)25-15-3-2-4-17(8-15)29(30)31/h2-11H,1H3,(H2,23,25,26,27)
InChIKeyBDMNVXJQLPLYAJ-UHFFFAOYSA-N
XLogP5.07
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.84
LogP ≤ 55.07
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'}

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Related Compounds

US20240018122, Example C2
CID 168072260
N-[2-(3-chlorophenyl)ethyl]-1-methyl-5-[(E)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-amine
CID 156634793
6-(3-chloro-4-fluorophenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70977519
N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-nitro-1H-pyrazol-1-yl)pyrimidin-4-amine
CID 7424270
5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
CID 171352788
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 10070914
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(5-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 57722630
2-(5-chloro-2-fluorophenyl)-5-methyl-N-pyridazin-4-ylpyrimidin-4-amine
CID 60071157
6-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-N-(2-methylpropyl)-3-nitropyridin-2-amine
CID 68869989
4-(4-chloro-3-fluorophenyl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 69093900
N-[3-(3-chlorophenyl)-4-fluorophenyl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 69416320
N-[2-(5-chloro-2-fluorophenyl)-3-methyl-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 69428037

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-5-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(3-chloro-5-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine (CID 163281426) is 5-(3-chloro-5-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(3-chloro-5-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(3-chloro-5-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine is Cn1cc(Nc2ncc(-c3cc(F)cc(Cl)c3)c(Nc3cccc([N+](=O)[O-])c3)n2)cn1.
What is the InChIKey of 5-(3-chloro-5-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine?
The InChIKey is BDMNVXJQLPLYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN7O2/c1-28-11-16(9-24-28)26-20-23-10-18(12-5-13(21)7-14(22)6-12)19(27-20)25-15-3-2-4-17(8-15)29(30)31/h2-11H,1H3,(H2,23,25,26,27).
What are the key properties of 5-(3-chloro-5-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine?
5-(3-chloro-5-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine has a molecular weight of 439.84 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-5-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 163281426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).