6-[2-(dimethylamino)ethoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)quinazoline-2,4-diamine

C26H28FN5O — CID 19988696

IUPAC6-[2-(dimethylamino)ethoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)quinazoline-2,4-diamine
SMILESCc1cc(F)ccc1Nc1nc(Nc2ccccc2C)c2cc(OCCN(C)C)ccc2n1
InChIInChI=1S/C26H28FN5O/c1-17-7-5-6-8-22(17)28-25-21-16-20(33-14-13-32(3)4)10-12-24(21)30-26(31-25)29-23-11-9-19(27)15-18(23)2/h5-12,15-16H,13-14H2,1-4H3,(H2,28,29,30,31)
InChIKeyCHLPYHMTGQHSSO-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.81
Rot. Bonds8

About 6-[2-(dimethylamino)ethoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)quinazoline-2,4-diamine

6-[2-(dimethylamino)ethoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)quinazoline-2,4-diamine (PubChem CID 19988696) has the molecular formula C26H28FN5O and a molecular weight of 445.54 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)quinazoline-2,4-diamine
PubChem CID19988696
Molecular FormulaC26H28FN5O
Molecular Weight445.54 g/mol
Exact Mass445.23
IUPAC Name6-[2-(dimethylamino)ethoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)quinazoline-2,4-diamine
SMILESCc1cc(F)ccc1Nc1nc(Nc2ccccc2C)c2cc(OCCN(C)C)ccc2n1
InChIInChI=1S/C26H28FN5O/c1-17-7-5-6-8-22(17)28-25-21-16-20(33-14-13-32(3)4)10-12-24(21)30-26(31-25)29-23-11-9-19(27)15-18(23)2/h5-12,15-16H,13-14H2,1-4H3,(H2,28,29,30,31)
InChIKeyCHLPYHMTGQHSSO-UHFFFAOYSA-N
XLogP5.81
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)quinazoline-2,4-diamine?
The IUPAC name of 6-[2-(dimethylamino)ethoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)quinazoline-2,4-diamine (CID 19988696) is 6-[2-(dimethylamino)ethoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)quinazoline-2,4-diamine.
What is the SMILES notation for 6-[2-(dimethylamino)ethoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)quinazoline-2,4-diamine?
The canonical SMILES for 6-[2-(dimethylamino)ethoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)quinazoline-2,4-diamine is Cc1cc(F)ccc1Nc1nc(Nc2ccccc2C)c2cc(OCCN(C)C)ccc2n1.
What is the InChIKey of 6-[2-(dimethylamino)ethoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)quinazoline-2,4-diamine?
The InChIKey is CHLPYHMTGQHSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O/c1-17-7-5-6-8-22(17)28-25-21-16-20(33-14-13-32(3)4)10-12-24(21)30-26(31-25)29-23-11-9-19(27)15-18(23)2/h5-12,15-16H,13-14H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 6-[2-(dimethylamino)ethoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)quinazoline-2,4-diamine?
6-[2-(dimethylamino)ethoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)quinazoline-2,4-diamine has a molecular weight of 445.54 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethoxy]-2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)quinazoline-2,4-diamine is sourced from PubChem (CID 19988696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).