[6-[3-[(6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamic acid

C17H12BrF3N6O2 — CID 87692026

IUPAC[6-[3-[(6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamic acid
SMILESO=C(O)Nc1cc(-c2ccncc2NCc2cccc(Br)n2)nc(C(F)(F)F)n1
InChIInChI=1S/C17H12BrF3N6O2/c18-13-3-1-2-9(24-13)7-23-12-8-22-5-4-10(12)11-6-14(27-16(28)29)26-15(25-11)17(19,20)21/h1-6,8,23H,7H2,(H,28,29)(H,25,26,27)
InChIKeyRVQZLLRBLIQBOX-UHFFFAOYSA-N
MW469.22 g/mol
LogP4.42
Rot. Bonds5

About [6-[3-[(6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamic acid

[6-[3-[(6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamic acid (PubChem CID 87692026) has the molecular formula C17H12BrF3N6O2 and a molecular weight of 469.22 g/mol. Its IUPAC name is [6-[3-[(6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[6-[3-[(6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamic acid
PubChem CID87692026
Molecular FormulaC17H12BrF3N6O2
Molecular Weight469.22 g/mol
Exact Mass468.02
IUPAC Name[6-[3-[(6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamic acid
SMILESO=C(O)Nc1cc(-c2ccncc2NCc2cccc(Br)n2)nc(C(F)(F)F)n1
InChIInChI=1S/C17H12BrF3N6O2/c18-13-3-1-2-9(24-13)7-23-12-8-22-5-4-10(12)11-6-14(27-16(28)29)26-15(25-11)17(19,20)21/h1-6,8,23H,7H2,(H,28,29)(H,25,26,27)
InChIKeyRVQZLLRBLIQBOX-UHFFFAOYSA-N
XLogP4.42
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.22
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[3-[(6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamic acid?
The IUPAC name of [6-[3-[(6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamic acid (CID 87692026) is [6-[3-[(6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for [6-[3-[(6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamic acid?
The canonical SMILES for [6-[3-[(6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamic acid is O=C(O)Nc1cc(-c2ccncc2NCc2cccc(Br)n2)nc(C(F)(F)F)n1.
What is the InChIKey of [6-[3-[(6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamic acid?
The InChIKey is RVQZLLRBLIQBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N6O2/c18-13-3-1-2-9(24-13)7-23-12-8-22-5-4-10(12)11-6-14(27-16(28)29)26-15(25-11)17(19,20)21/h1-6,8,23H,7H2,(H,28,29)(H,25,26,27).
What are the key properties of [6-[3-[(6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamic acid?
[6-[3-[(6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamic acid has a molecular weight of 469.22 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[(6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 87692026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).