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

C19H19Cl2N5 — CID 87656967

IUPAC4-N-cyclohexyl-6-(2,6-dichloro-3-pyridinyl)quinazoline-2,4-diamine
SMILESNc1nc(NC2CCCCC2)c2cc(-c3ccc(Cl)nc3Cl)ccc2n1
InChIInChI=1S/C19H19Cl2N5/c20-16-9-7-13(17(21)25-16)11-6-8-15-14(10-11)18(26-19(22)24-15)23-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H3,22,23,24,26)
InChIKeyOBHICRMUOYKOLN-UHFFFAOYSA-N
MW388.30 g/mol
LogP5.33
Rot. Bonds3

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

4-N-cyclohexyl-6-(2,6-dichloro-3-pyridinyl)quinazoline-2,4-diamine (PubChem CID 87656967) has the molecular formula C19H19Cl2N5 and a molecular weight of 388.30 g/mol. Its IUPAC name is 4-N-cyclohexyl-6-(2,6-dichloro-3-pyridinyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-6-(2,6-dichloro-3-pyridinyl)quinazoline-2,4-diamine
PubChem CID87656967
Molecular FormulaC19H19Cl2N5
Molecular Weight388.30 g/mol
Exact Mass387.10
IUPAC Name4-N-cyclohexyl-6-(2,6-dichloro-3-pyridinyl)quinazoline-2,4-diamine
SMILESNc1nc(NC2CCCCC2)c2cc(-c3ccc(Cl)nc3Cl)ccc2n1
InChIInChI=1S/C19H19Cl2N5/c20-16-9-7-13(17(21)25-16)11-6-8-15-14(10-11)18(26-19(22)24-15)23-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H3,22,23,24,26)
InChIKeyOBHICRMUOYKOLN-UHFFFAOYSA-N
XLogP5.33
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.30
LogP ≤ 55.33
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-(2,6-dichloro-3-pyridinyl)quinazoline-2,4-diamine?
The IUPAC name of 4-N-cyclohexyl-6-(2,6-dichloro-3-pyridinyl)quinazoline-2,4-diamine (CID 87656967) is 4-N-cyclohexyl-6-(2,6-dichloro-3-pyridinyl)quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-cyclohexyl-6-(2,6-dichloro-3-pyridinyl)quinazoline-2,4-diamine?
The canonical SMILES for 4-N-cyclohexyl-6-(2,6-dichloro-3-pyridinyl)quinazoline-2,4-diamine is Nc1nc(NC2CCCCC2)c2cc(-c3ccc(Cl)nc3Cl)ccc2n1.
What is the InChIKey of 4-N-cyclohexyl-6-(2,6-dichloro-3-pyridinyl)quinazoline-2,4-diamine?
The InChIKey is OBHICRMUOYKOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5/c20-16-9-7-13(17(21)25-16)11-6-8-15-14(10-11)18(26-19(22)24-15)23-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H3,22,23,24,26).
What are the key properties of 4-N-cyclohexyl-6-(2,6-dichloro-3-pyridinyl)quinazoline-2,4-diamine?
4-N-cyclohexyl-6-(2,6-dichloro-3-pyridinyl)quinazoline-2,4-diamine has a molecular weight of 388.30 g/mol, XLogP of 5.33, 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-(2,6-dichloro-3-pyridinyl)quinazoline-2,4-diamine is sourced from PubChem (CID 87656967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).