6-chloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2-pyridin-2-yl-5-(trifluoromethyl)pyrimidin-4-amine

C17H7ClF6N6O4 — CID 168879848

IUPAC6-chloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2-pyridin-2-yl-5-(trifluoromethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2nc(-c3ccccn3)nc(Cl)c2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C17H7ClF6N6O4/c18-13-11(17(22,23)24)15(28-14(27-13)9-3-1-2-4-25-9)26-12-8(16(19,20)21)5-7(29(31)32)6-10(12)30(33)34/h1-6H,(H,26,27,28)
InChIKeyPXLSUYLZGYLWFN-UHFFFAOYSA-N
MW508.72 g/mol
LogP5.79
Rot. Bonds5

About 6-chloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2-pyridin-2-yl-5-(trifluoromethyl)pyrimidin-4-amine

6-chloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2-pyridin-2-yl-5-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 168879848) has the molecular formula C17H7ClF6N6O4 and a molecular weight of 508.72 g/mol. Its IUPAC name is 6-chloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2-pyridin-2-yl-5-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2-pyridin-2-yl-5-(trifluoromethyl)pyrimidin-4-amine
PubChem CID168879848
Molecular FormulaC17H7ClF6N6O4
Molecular Weight508.72 g/mol
Exact Mass508.01
IUPAC Name6-chloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2-pyridin-2-yl-5-(trifluoromethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2nc(-c3ccccn3)nc(Cl)c2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C17H7ClF6N6O4/c18-13-11(17(22,23)24)15(28-14(27-13)9-3-1-2-4-25-9)26-12-8(16(19,20)21)5-7(29(31)32)6-10(12)30(33)34/h1-6H,(H,26,27,28)
InChIKeyPXLSUYLZGYLWFN-UHFFFAOYSA-N
XLogP5.79
TPSA136.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.72
LogP ≤ 55.79
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2-pyridin-2-yl-5-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2-pyridin-2-yl-5-(trifluoromethyl)pyrimidin-4-amine (CID 168879848) is 6-chloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2-pyridin-2-yl-5-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2-pyridin-2-yl-5-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2-pyridin-2-yl-5-(trifluoromethyl)pyrimidin-4-amine is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2nc(-c3ccccn3)nc(Cl)c2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 6-chloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2-pyridin-2-yl-5-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is PXLSUYLZGYLWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7ClF6N6O4/c18-13-11(17(22,23)24)15(28-14(27-13)9-3-1-2-4-25-9)26-12-8(16(19,20)21)5-7(29(31)32)6-10(12)30(33)34/h1-6H,(H,26,27,28).
What are the key properties of 6-chloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2-pyridin-2-yl-5-(trifluoromethyl)pyrimidin-4-amine?
6-chloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2-pyridin-2-yl-5-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 508.72 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2-pyridin-2-yl-5-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 168879848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).