N-[6-fluoro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine

C23H27FN4 — CID 121453125

IUPACN-[6-fluoro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCC(C)c1ccc(/C=C/c2nc(NCCN(C)C)c3cc(F)ccc3n2)cc1
InChIInChI=1S/C23H27FN4/c1-16(2)18-8-5-17(6-9-18)7-12-22-26-21-11-10-19(24)15-20(21)23(27-22)25-13-14-28(3)4/h5-12,15-16H,13-14H2,1-4H3,(H,25,26,27)/b12-7+
InChIKeyGIVPIMDNDFCLHM-KPKJPENVSA-N
MW378.50 g/mol
LogP5.04
Rot. Bonds7

About N-[6-fluoro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine

N-[6-fluoro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 121453125) has the molecular formula C23H27FN4 and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[6-fluoro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[6-fluoro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID121453125
Molecular FormulaC23H27FN4
Molecular Weight378.50 g/mol
Exact Mass378.22
IUPAC NameN-[6-fluoro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCC(C)c1ccc(/C=C/c2nc(NCCN(C)C)c3cc(F)ccc3n2)cc1
InChIInChI=1S/C23H27FN4/c1-16(2)18-8-5-17(6-9-18)7-12-22-26-21-11-10-19(24)15-20(21)23(27-22)25-13-14-28(3)4/h5-12,15-16H,13-14H2,1-4H3,(H,25,26,27)/b12-7+
InChIKeyGIVPIMDNDFCLHM-KPKJPENVSA-N
XLogP5.04
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-fluoro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[6-fluoro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine (CID 121453125) is N-[6-fluoro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[6-fluoro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[6-fluoro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine is CC(C)c1ccc(/C=C/c2nc(NCCN(C)C)c3cc(F)ccc3n2)cc1.
What is the InChIKey of N-[6-fluoro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is GIVPIMDNDFCLHM-KPKJPENVSA-N. The full InChI is InChI=1S/C23H27FN4/c1-16(2)18-8-5-17(6-9-18)7-12-22-26-21-11-10-19(24)15-20(21)23(27-22)25-13-14-28(3)4/h5-12,15-16H,13-14H2,1-4H3,(H,25,26,27)/b12-7+.
What are the key properties of N-[6-fluoro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
N-[6-fluoro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 378.50 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-fluoro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 121453125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).