4-N-cyclohexyl-6-(2,5-dibromo-3-pyridinyl)quinazoline-2,4-diamine

C19H19Br2N5 — CID 87656244

IUPAC4-N-cyclohexyl-6-(2,5-dibromo-3-pyridinyl)quinazoline-2,4-diamine
SMILESNc1nc(NC2CCCCC2)c2cc(-c3cc(Br)cnc3Br)ccc2n1
InChIInChI=1S/C19H19Br2N5/c20-12-9-14(17(21)23-10-12)11-6-7-16-15(8-11)18(26-19(22)25-16)24-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H3,22,24,25,26)
InChIKeyPHPYMVCOEBIZEY-UHFFFAOYSA-N
MW477.20 g/mol
LogP5.54
Rot. Bonds3

About 4-N-cyclohexyl-6-(2,5-dibromo-3-pyridinyl)quinazoline-2,4-diamine

4-N-cyclohexyl-6-(2,5-dibromo-3-pyridinyl)quinazoline-2,4-diamine (PubChem CID 87656244) has the molecular formula C19H19Br2N5 and a molecular weight of 477.20 g/mol. Its IUPAC name is 4-N-cyclohexyl-6-(2,5-dibromo-3-pyridinyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-6-(2,5-dibromo-3-pyridinyl)quinazoline-2,4-diamine
PubChem CID87656244
Molecular FormulaC19H19Br2N5
Molecular Weight477.20 g/mol
Exact Mass475.00
IUPAC Name4-N-cyclohexyl-6-(2,5-dibromo-3-pyridinyl)quinazoline-2,4-diamine
SMILESNc1nc(NC2CCCCC2)c2cc(-c3cc(Br)cnc3Br)ccc2n1
InChIInChI=1S/C19H19Br2N5/c20-12-9-14(17(21)23-10-12)11-6-7-16-15(8-11)18(26-19(22)25-16)24-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H3,22,24,25,26)
InChIKeyPHPYMVCOEBIZEY-UHFFFAOYSA-N
XLogP5.54
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.20
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-N-cyclohexyl-6-(2,5-dibromo-3-pyridinyl)quinazoline-2,4-diamine?
The IUPAC name of 4-N-cyclohexyl-6-(2,5-dibromo-3-pyridinyl)quinazoline-2,4-diamine (CID 87656244) is 4-N-cyclohexyl-6-(2,5-dibromo-3-pyridinyl)quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-cyclohexyl-6-(2,5-dibromo-3-pyridinyl)quinazoline-2,4-diamine?
The canonical SMILES for 4-N-cyclohexyl-6-(2,5-dibromo-3-pyridinyl)quinazoline-2,4-diamine is Nc1nc(NC2CCCCC2)c2cc(-c3cc(Br)cnc3Br)ccc2n1.
What is the InChIKey of 4-N-cyclohexyl-6-(2,5-dibromo-3-pyridinyl)quinazoline-2,4-diamine?
The InChIKey is PHPYMVCOEBIZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2N5/c20-12-9-14(17(21)23-10-12)11-6-7-16-15(8-11)18(26-19(22)25-16)24-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H3,22,24,25,26).
What are the key properties of 4-N-cyclohexyl-6-(2,5-dibromo-3-pyridinyl)quinazoline-2,4-diamine?
4-N-cyclohexyl-6-(2,5-dibromo-3-pyridinyl)quinazoline-2,4-diamine has a molecular weight of 477.20 g/mol, XLogP of 5.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-6-(2,5-dibromo-3-pyridinyl)quinazoline-2,4-diamine is sourced from PubChem (CID 87656244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).