6-(6-bromo-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine

C19H20BrN5 — CID 87658802

IUPAC6-(6-bromo-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine
SMILESNc1nc(NC2CCCCC2)c2cc(-c3ccc(Br)nc3)ccc2n1
InChIInChI=1S/C19H20BrN5/c20-17-9-7-13(11-22-17)12-6-8-16-15(10-12)18(25-19(21)24-16)23-14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H3,21,23,24,25)
InChIKeyVDHLRNRNDDTJDQ-UHFFFAOYSA-N
MW398.31 g/mol
LogP4.78
Rot. Bonds3

About 6-(6-bromo-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine

6-(6-bromo-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine (PubChem CID 87658802) has the molecular formula C19H20BrN5 and a molecular weight of 398.31 g/mol. Its IUPAC name is 6-(6-bromo-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine.

Molecular Properties

Compound Name6-(6-bromo-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine
PubChem CID87658802
Molecular FormulaC19H20BrN5
Molecular Weight398.31 g/mol
Exact Mass397.09
IUPAC Name6-(6-bromo-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine
SMILESNc1nc(NC2CCCCC2)c2cc(-c3ccc(Br)nc3)ccc2n1
InChIInChI=1S/C19H20BrN5/c20-17-9-7-13(11-22-17)12-6-8-16-15(10-12)18(25-19(21)24-16)23-14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H3,21,23,24,25)
InChIKeyVDHLRNRNDDTJDQ-UHFFFAOYSA-N
XLogP4.78
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 54.78
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 6-(6-bromo-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine?
The IUPAC name of 6-(6-bromo-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine (CID 87658802) is 6-(6-bromo-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine.
What is the SMILES notation for 6-(6-bromo-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine?
The canonical SMILES for 6-(6-bromo-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine is Nc1nc(NC2CCCCC2)c2cc(-c3ccc(Br)nc3)ccc2n1.
What is the InChIKey of 6-(6-bromo-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine?
The InChIKey is VDHLRNRNDDTJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5/c20-17-9-7-13(11-22-17)12-6-8-16-15(10-12)18(25-19(21)24-16)23-14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H3,21,23,24,25).
What are the key properties of 6-(6-bromo-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine?
6-(6-bromo-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine has a molecular weight of 398.31 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine is sourced from PubChem (CID 87658802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).