6-(6-bromo-5-methyl-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine

C20H22BrN5 — CID 87656658

IUPAC6-(6-bromo-5-methyl-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine
SMILESCc1cc(-c2ccc3nc(N)nc(NC4CCCCC4)c3c2)cnc1Br
InChIInChI=1S/C20H22BrN5/c1-12-9-14(11-23-18(12)21)13-7-8-17-16(10-13)19(26-20(22)25-17)24-15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H3,22,24,25,26)
InChIKeyWZKCUUAIYZKPTP-UHFFFAOYSA-N
MW412.34 g/mol
LogP5.09
Rot. Bonds3

About 6-(6-bromo-5-methyl-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine

6-(6-bromo-5-methyl-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine (PubChem CID 87656658) has the molecular formula C20H22BrN5 and a molecular weight of 412.34 g/mol. Its IUPAC name is 6-(6-bromo-5-methyl-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine.

Molecular Properties

Compound Name6-(6-bromo-5-methyl-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine
PubChem CID87656658
Molecular FormulaC20H22BrN5
Molecular Weight412.34 g/mol
Exact Mass411.11
IUPAC Name6-(6-bromo-5-methyl-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine
SMILESCc1cc(-c2ccc3nc(N)nc(NC4CCCCC4)c3c2)cnc1Br
InChIInChI=1S/C20H22BrN5/c1-12-9-14(11-23-18(12)21)13-7-8-17-16(10-13)19(26-20(22)25-17)24-15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H3,22,24,25,26)
InChIKeyWZKCUUAIYZKPTP-UHFFFAOYSA-N
XLogP5.09
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.34
LogP ≤ 55.09
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-5-methyl-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine?
The IUPAC name of 6-(6-bromo-5-methyl-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine (CID 87656658) is 6-(6-bromo-5-methyl-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine.
What is the SMILES notation for 6-(6-bromo-5-methyl-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine?
The canonical SMILES for 6-(6-bromo-5-methyl-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine is Cc1cc(-c2ccc3nc(N)nc(NC4CCCCC4)c3c2)cnc1Br.
What is the InChIKey of 6-(6-bromo-5-methyl-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine?
The InChIKey is WZKCUUAIYZKPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5/c1-12-9-14(11-23-18(12)21)13-7-8-17-16(10-13)19(26-20(22)25-17)24-15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H3,22,24,25,26).
What are the key properties of 6-(6-bromo-5-methyl-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine?
6-(6-bromo-5-methyl-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine has a molecular weight of 412.34 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-5-methyl-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine is sourced from PubChem (CID 87656658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).