3-[2,6-di(propan-2-yl)phenyl]-2-methylquinazolin-4-imine

C21H25N3 — CID 122226452

IUPAC3-[2,6-di(propan-2-yl)phenyl]-2-methylquinazolin-4-imine
SMILES[H]/N=c1\c2ccccc2nc(C)n1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H25N3/c1-13(2)16-10-8-11-17(14(3)4)20(16)24-15(5)23-19-12-7-6-9-18(19)21(24)22/h6-14,22H,1-5H3/b22-21+
InChIKeyMOYMTSHISXEBPS-QURGRASLSA-N
MW319.45 g/mol
LogP5.06
Rot. Bonds3

About 3-[2,6-di(propan-2-yl)phenyl]-2-methylquinazolin-4-imine

3-[2,6-di(propan-2-yl)phenyl]-2-methylquinazolin-4-imine (PubChem CID 122226452) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-2-methylquinazolin-4-imine.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-2-methylquinazolin-4-imine
PubChem CID122226452
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-2-methylquinazolin-4-imine
SMILES[H]/N=c1\c2ccccc2nc(C)n1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H25N3/c1-13(2)16-10-8-11-17(14(3)4)20(16)24-15(5)23-19-12-7-6-9-18(19)21(24)22/h6-14,22H,1-5H3/b22-21+
InChIKeyMOYMTSHISXEBPS-QURGRASLSA-N
XLogP5.06
TPSA41.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.45
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-2-methylquinazolin-4-imine?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-2-methylquinazolin-4-imine (CID 122226452) is 3-[2,6-di(propan-2-yl)phenyl]-2-methylquinazolin-4-imine.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-2-methylquinazolin-4-imine?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-2-methylquinazolin-4-imine is [H]/N=c1\c2ccccc2nc(C)n1-c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-2-methylquinazolin-4-imine?
The InChIKey is MOYMTSHISXEBPS-QURGRASLSA-N. The full InChI is InChI=1S/C21H25N3/c1-13(2)16-10-8-11-17(14(3)4)20(16)24-15(5)23-19-12-7-6-9-18(19)21(24)22/h6-14,22H,1-5H3/b22-21+.
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-2-methylquinazolin-4-imine?
3-[2,6-di(propan-2-yl)phenyl]-2-methylquinazolin-4-imine has a molecular weight of 319.45 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-2-methylquinazolin-4-imine is sourced from PubChem (CID 122226452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).