6-(5-bromo-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-2-phenylpyrimidin-4-amine

C21H19BrN6 — CID 4107603

IUPAC6-(5-bromo-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-2-phenylpyrimidin-4-amine
SMILESBrc1cncc(-c2cc(NCCCn3ccnc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C21H19BrN6/c22-18-11-17(13-24-14-18)19-12-20(25-7-4-9-28-10-8-23-15-28)27-21(26-19)16-5-2-1-3-6-16/h1-3,5-6,8,10-15H,4,7,9H2,(H,25,26,27)
InChIKeyKOVRKEORCJCTNU-UHFFFAOYSA-N
MW435.33 g/mol
LogP4.67
Rot. Bonds7

About 6-(5-bromo-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-2-phenylpyrimidin-4-amine

6-(5-bromo-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-2-phenylpyrimidin-4-amine (PubChem CID 4107603) has the molecular formula C21H19BrN6 and a molecular weight of 435.33 g/mol. Its IUPAC name is 6-(5-bromo-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-2-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(5-bromo-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-2-phenylpyrimidin-4-amine
PubChem CID4107603
Molecular FormulaC21H19BrN6
Molecular Weight435.33 g/mol
Exact Mass434.09
IUPAC Name6-(5-bromo-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-2-phenylpyrimidin-4-amine
SMILESBrc1cncc(-c2cc(NCCCn3ccnc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C21H19BrN6/c22-18-11-17(13-24-14-18)19-12-20(25-7-4-9-28-10-8-23-15-28)27-21(26-19)16-5-2-1-3-6-16/h1-3,5-6,8,10-15H,4,7,9H2,(H,25,26,27)
InChIKeyKOVRKEORCJCTNU-UHFFFAOYSA-N
XLogP4.67
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-2-phenylpyrimidin-4-amine?
The IUPAC name of 6-(5-bromo-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-2-phenylpyrimidin-4-amine (CID 4107603) is 6-(5-bromo-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-2-phenylpyrimidin-4-amine.
What is the SMILES notation for 6-(5-bromo-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-2-phenylpyrimidin-4-amine?
The canonical SMILES for 6-(5-bromo-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-2-phenylpyrimidin-4-amine is Brc1cncc(-c2cc(NCCCn3ccnc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 6-(5-bromo-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-2-phenylpyrimidin-4-amine?
The InChIKey is KOVRKEORCJCTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6/c22-18-11-17(13-24-14-18)19-12-20(25-7-4-9-28-10-8-23-15-28)27-21(26-19)16-5-2-1-3-6-16/h1-3,5-6,8,10-15H,4,7,9H2,(H,25,26,27).
What are the key properties of 6-(5-bromo-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-2-phenylpyrimidin-4-amine?
6-(5-bromo-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-2-phenylpyrimidin-4-amine has a molecular weight of 435.33 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-2-phenylpyrimidin-4-amine is sourced from PubChem (CID 4107603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).