4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine

C19H11ClF3N7O2 — CID 22537692

IUPAC4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ncc(C(F)(F)F)cc2Cl)ncnc1Nc1cccc2ncccc12
InChIInChI=1S/C19H11ClF3N7O2/c20-12-7-10(19(21,22)23)8-25-16(12)29-18-15(30(31)32)17(26-9-27-18)28-14-5-1-4-13-11(14)3-2-6-24-13/h1-9H,(H2,25,26,27,28,29)
InChIKeyCEYLLBOQBZRTGR-UHFFFAOYSA-N
MW461.79 g/mol
LogP5.49
Rot. Bonds5

About 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine

4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine (PubChem CID 22537692) has the molecular formula C19H11ClF3N7O2 and a molecular weight of 461.79 g/mol. Its IUPAC name is 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
PubChem CID22537692
Molecular FormulaC19H11ClF3N7O2
Molecular Weight461.79 g/mol
Exact Mass461.06
IUPAC Name4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ncc(C(F)(F)F)cc2Cl)ncnc1Nc1cccc2ncccc12
InChIInChI=1S/C19H11ClF3N7O2/c20-12-7-10(19(21,22)23)8-25-16(12)29-18-15(30(31)32)17(26-9-27-18)28-14-5-1-4-13-11(14)3-2-6-24-13/h1-9H,(H2,25,26,27,28,29)
InChIKeyCEYLLBOQBZRTGR-UHFFFAOYSA-N
XLogP5.49
TPSA118.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.79
LogP ≤ 55.49
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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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine (CID 22537692) is 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ncc(C(F)(F)F)cc2Cl)ncnc1Nc1cccc2ncccc12.
What is the InChIKey of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine?
The InChIKey is CEYLLBOQBZRTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N7O2/c20-12-7-10(19(21,22)23)8-25-16(12)29-18-15(30(31)32)17(26-9-27-18)28-14-5-1-4-13-11(14)3-2-6-24-13/h1-9H,(H2,25,26,27,28,29).
What are the key properties of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine?
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine has a molecular weight of 461.79 g/mol, XLogP of 5.49, 5 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]-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 22537692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).