6-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one

C20H19F3N4O — CID 139668161

IUPAC6-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCN1CCN(c2ccc3ncn(-c4ccc(C(F)(F)F)cc4)c(=O)c3c2)CC1
InChIInChI=1S/C20H19F3N4O/c1-25-8-10-26(11-9-25)16-6-7-18-17(12-16)19(28)27(13-24-18)15-4-2-14(3-5-15)20(21,22)23/h2-7,12-13H,8-11H2,1H3
InChIKeyDKTIZIDXEZGJSS-UHFFFAOYSA-N
MW388.39 g/mol
LogP3.16
Rot. Bonds2

About 6-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one

6-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 139668161) has the molecular formula C20H19F3N4O and a molecular weight of 388.39 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID139668161
Molecular FormulaC20H19F3N4O
Molecular Weight388.39 g/mol
Exact Mass388.15
IUPAC Name6-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCN1CCN(c2ccc3ncn(-c4ccc(C(F)(F)F)cc4)c(=O)c3c2)CC1
InChIInChI=1S/C20H19F3N4O/c1-25-8-10-26(11-9-25)16-6-7-18-17(12-16)19(28)27(13-24-18)15-4-2-14(3-5-15)20(21,22)23/h2-7,12-13H,8-11H2,1H3
InChIKeyDKTIZIDXEZGJSS-UHFFFAOYSA-N
XLogP3.16
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-amino-2-methylphenyl)-6-(4-methylpiperazin-1-yl)quinazolin-4-one
CID 22238167
N-cyclopropyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-4-(trifluoromethyl)benzamide
CID 11271381
6-[2-(dimethylamino)ethyl-methylamino]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
CID 139668197
7-fluoro-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
CID 121004988
N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
CID 70687994
3,5-difluoro-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
CID 22238193
6-(4-acetyl-1,4-diazepan-1-yl)-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]quinazolin-4-one
CID 159708033
3-(7-fluoro-2-methylindazol-5-yl)-6-piperazin-1-ylquinazolin-4-one
CID 156888276
3-[3,5-bis(trifluoromethyl)phenyl]quinazolin-4-one
CID 3116934
9-methyl-1-[4-(trifluoromethyl)phenyl]purin-6-one
CID 69439011
1-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzimidazole
CID 91474123
6-methoxy-3-(4-methoxyphenyl)quinazolin-4-one
CID 127038187

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one (CID 139668161) is 6-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one is CN1CCN(c2ccc3ncn(-c4ccc(C(F)(F)F)cc4)c(=O)c3c2)CC1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is DKTIZIDXEZGJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O/c1-25-8-10-26(11-9-25)16-6-7-18-17(12-16)19(28)27(13-24-18)15-4-2-14(3-5-15)20(21,22)23/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 6-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
6-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 388.39 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 139668161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).