2-methyl-6-[[4-[1-(2-methylpiperazin-1-yl)ethenyl]anilino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

C24H26F3N5O — CID 178097456

IUPAC2-methyl-6-[[4-[1-(2-methylpiperazin-1-yl)ethenyl]anilino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESC=C(c1ccc(NCc2cc3c(=O)[nH]c(C)nc3cc2C(F)(F)F)cc1)N1CCNCC1C
InChIInChI=1S/C24H26F3N5O/c1-14-12-28-8-9-32(14)15(2)17-4-6-19(7-5-17)29-13-18-10-20-22(11-21(18)24(25,26)27)30-16(3)31-23(20)33/h4-7,10-11,14,28-29H,2,8-9,12-13H2,1,3H3,(H,30,31,33)
InChIKeyDAXGWAAQUUDGOH-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.13
Rot. Bonds5

About 2-methyl-6-[[4-[1-(2-methylpiperazin-1-yl)ethenyl]anilino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

2-methyl-6-[[4-[1-(2-methylpiperazin-1-yl)ethenyl]anilino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178097456) has the molecular formula C24H26F3N5O and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-methyl-6-[[4-[1-(2-methylpiperazin-1-yl)ethenyl]anilino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-6-[[4-[1-(2-methylpiperazin-1-yl)ethenyl]anilino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID178097456
Molecular FormulaC24H26F3N5O
Molecular Weight457.50 g/mol
Exact Mass457.21
IUPAC Name2-methyl-6-[[4-[1-(2-methylpiperazin-1-yl)ethenyl]anilino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESC=C(c1ccc(NCc2cc3c(=O)[nH]c(C)nc3cc2C(F)(F)F)cc1)N1CCNCC1C
InChIInChI=1S/C24H26F3N5O/c1-14-12-28-8-9-32(14)15(2)17-4-6-19(7-5-17)29-13-18-10-20-22(11-21(18)24(25,26)27)30-16(3)31-23(20)33/h4-7,10-11,14,28-29H,2,8-9,12-13H2,1,3H3,(H,30,31,33)
InChIKeyDAXGWAAQUUDGOH-UHFFFAOYSA-N
XLogP4.13
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[4-[1-(2-methylpiperazin-1-yl)ethenyl]anilino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-methyl-6-[[4-[1-(2-methylpiperazin-1-yl)ethenyl]anilino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178097456) is 2-methyl-6-[[4-[1-(2-methylpiperazin-1-yl)ethenyl]anilino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-6-[[4-[1-(2-methylpiperazin-1-yl)ethenyl]anilino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-methyl-6-[[4-[1-(2-methylpiperazin-1-yl)ethenyl]anilino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is C=C(c1ccc(NCc2cc3c(=O)[nH]c(C)nc3cc2C(F)(F)F)cc1)N1CCNCC1C.
What is the InChIKey of 2-methyl-6-[[4-[1-(2-methylpiperazin-1-yl)ethenyl]anilino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is DAXGWAAQUUDGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O/c1-14-12-28-8-9-32(14)15(2)17-4-6-19(7-5-17)29-13-18-10-20-22(11-21(18)24(25,26)27)30-16(3)31-23(20)33/h4-7,10-11,14,28-29H,2,8-9,12-13H2,1,3H3,(H,30,31,33).
What are the key properties of 2-methyl-6-[[4-[1-(2-methylpiperazin-1-yl)ethenyl]anilino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
2-methyl-6-[[4-[1-(2-methylpiperazin-1-yl)ethenyl]anilino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 457.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[4-[1-(2-methylpiperazin-1-yl)ethenyl]anilino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178097456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).