N-[4-[(dimethylamino)methyl]phenyl]-6-[(E)-3-iodoprop-1-enyl]quinazolin-2-amine

C20H21IN4 — CID 89112863

IUPACN-[4-[(dimethylamino)methyl]phenyl]-6-[(E)-3-iodoprop-1-enyl]quinazolin-2-amine
SMILESCN(C)Cc1ccc(Nc2ncc3cc(/C=C/CI)ccc3n2)cc1
InChIInChI=1S/C20H21IN4/c1-25(2)14-16-5-8-18(9-6-16)23-20-22-13-17-12-15(4-3-11-21)7-10-19(17)24-20/h3-10,12-13H,11,14H2,1-2H3,(H,22,23,24)/b4-3+
InChIKeyDGWLAFYODQAEDW-ONEGZZNKSA-N
MW444.32 g/mol
LogP4.88
Rot. Bonds6

About N-[4-[(dimethylamino)methyl]phenyl]-6-[(E)-3-iodoprop-1-enyl]quinazolin-2-amine

N-[4-[(dimethylamino)methyl]phenyl]-6-[(E)-3-iodoprop-1-enyl]quinazolin-2-amine (PubChem CID 89112863) has the molecular formula C20H21IN4 and a molecular weight of 444.32 g/mol. Its IUPAC name is N-[4-[(dimethylamino)methyl]phenyl]-6-[(E)-3-iodoprop-1-enyl]quinazolin-2-amine.

Molecular Properties

Compound NameN-[4-[(dimethylamino)methyl]phenyl]-6-[(E)-3-iodoprop-1-enyl]quinazolin-2-amine
PubChem CID89112863
Molecular FormulaC20H21IN4
Molecular Weight444.32 g/mol
Exact Mass444.08
IUPAC NameN-[4-[(dimethylamino)methyl]phenyl]-6-[(E)-3-iodoprop-1-enyl]quinazolin-2-amine
SMILESCN(C)Cc1ccc(Nc2ncc3cc(/C=C/CI)ccc3n2)cc1
InChIInChI=1S/C20H21IN4/c1-25(2)14-16-5-8-18(9-6-16)23-20-22-13-17-12-15(4-3-11-21)7-10-19(17)24-20/h3-10,12-13H,11,14H2,1-2H3,(H,22,23,24)/b4-3+
InChIKeyDGWLAFYODQAEDW-ONEGZZNKSA-N
XLogP4.88
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(dimethylamino)methyl]phenyl]-6-[(E)-3-iodoprop-1-enyl]quinazolin-2-amine?
The IUPAC name of N-[4-[(dimethylamino)methyl]phenyl]-6-[(E)-3-iodoprop-1-enyl]quinazolin-2-amine (CID 89112863) is N-[4-[(dimethylamino)methyl]phenyl]-6-[(E)-3-iodoprop-1-enyl]quinazolin-2-amine.
What is the SMILES notation for N-[4-[(dimethylamino)methyl]phenyl]-6-[(E)-3-iodoprop-1-enyl]quinazolin-2-amine?
The canonical SMILES for N-[4-[(dimethylamino)methyl]phenyl]-6-[(E)-3-iodoprop-1-enyl]quinazolin-2-amine is CN(C)Cc1ccc(Nc2ncc3cc(/C=C/CI)ccc3n2)cc1.
What is the InChIKey of N-[4-[(dimethylamino)methyl]phenyl]-6-[(E)-3-iodoprop-1-enyl]quinazolin-2-amine?
The InChIKey is DGWLAFYODQAEDW-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H21IN4/c1-25(2)14-16-5-8-18(9-6-16)23-20-22-13-17-12-15(4-3-11-21)7-10-19(17)24-20/h3-10,12-13H,11,14H2,1-2H3,(H,22,23,24)/b4-3+.
What are the key properties of N-[4-[(dimethylamino)methyl]phenyl]-6-[(E)-3-iodoprop-1-enyl]quinazolin-2-amine?
N-[4-[(dimethylamino)methyl]phenyl]-6-[(E)-3-iodoprop-1-enyl]quinazolin-2-amine has a molecular weight of 444.32 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(dimethylamino)methyl]phenyl]-6-[(E)-3-iodoprop-1-enyl]quinazolin-2-amine is sourced from PubChem (CID 89112863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).