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

C17H11Cl2F3N6O2 — CID 21080869

IUPAC2-N-(4-chlorophenyl)-4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(Nc2ccc(Cl)cc2)nc1NCc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H11Cl2F3N6O2/c18-10-1-3-11(4-2-10)26-16-25-8-14(28(29)30)15(27-16)24-7-13-12(19)5-9(6-23-13)17(20,21)22/h1-6,8H,7H2,(H2,24,25,26,27)
InChIKeyHHRQXKVGXQUYBF-UHFFFAOYSA-N
MW459.22 g/mol
LogP5.46
Rot. Bonds6

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

2-N-(4-chlorophenyl)-4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 21080869) has the molecular formula C17H11Cl2F3N6O2 and a molecular weight of 459.22 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chlorophenyl)-4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID21080869
Molecular FormulaC17H11Cl2F3N6O2
Molecular Weight459.22 g/mol
Exact Mass458.03
IUPAC Name2-N-(4-chlorophenyl)-4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(Nc2ccc(Cl)cc2)nc1NCc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H11Cl2F3N6O2/c18-10-1-3-11(4-2-10)26-16-25-8-14(28(29)30)15(27-16)24-7-13-12(19)5-9(6-23-13)17(20,21)22/h1-6,8H,7H2,(H2,24,25,26,27)
InChIKeyHHRQXKVGXQUYBF-UHFFFAOYSA-N
XLogP5.46
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.22
LogP ≤ 55.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chlorophenyl)-4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-chlorophenyl)-4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-nitropyrimidine-2,4-diamine (CID 21080869) is 2-N-(4-chlorophenyl)-4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chlorophenyl)-4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-chlorophenyl)-4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-nitropyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(Nc2ccc(Cl)cc2)nc1NCc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-N-(4-chlorophenyl)-4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is HHRQXKVGXQUYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N6O2/c18-10-1-3-11(4-2-10)26-16-25-8-14(28(29)30)15(27-16)24-7-13-12(19)5-9(6-23-13)17(20,21)22/h1-6,8H,7H2,(H2,24,25,26,27).
What are the key properties of 2-N-(4-chlorophenyl)-4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-nitropyrimidine-2,4-diamine?
2-N-(4-chlorophenyl)-4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 459.22 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chlorophenyl)-4-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 21080869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).