2-(4-phenylpiperazine-1-carbonyl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

C21H19F3N4O4 — CID 154890246

IUPAC2-(4-phenylpiperazine-1-carbonyl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1nc2ccccc2c(=O)[nH]1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H18N4O2.C2HF3O2/c24-18-15-8-4-5-9-16(15)20-17(21-18)19(25)23-12-10-22(11-13-23)14-6-2-1-3-7-14;3-2(4,5)1(6)7/h1-9H,10-13H2,(H,20,21,24);(H,6,7)
InChIKeyYRPGWZOATSPTCI-UHFFFAOYSA-N
MW448.40 g/mol
LogP2.52
Rot. Bonds2

About 2-(4-phenylpiperazine-1-carbonyl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

2-(4-phenylpiperazine-1-carbonyl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 154890246) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is 2-(4-phenylpiperazine-1-carbonyl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-phenylpiperazine-1-carbonyl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
PubChem CID154890246
Molecular FormulaC21H19F3N4O4
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC Name2-(4-phenylpiperazine-1-carbonyl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1nc2ccccc2c(=O)[nH]1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H18N4O2.C2HF3O2/c24-18-15-8-4-5-9-16(15)20-17(21-18)19(25)23-12-10-22(11-13-23)14-6-2-1-3-7-14;3-2(4,5)1(6)7/h1-9H,10-13H2,(H,20,21,24);(H,6,7)
InChIKeyYRPGWZOATSPTCI-UHFFFAOYSA-N
XLogP2.52
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 154888668
2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one
CID 135908349
2-(4-acetylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 135966308
2-(4-pyridin-2-ylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 135877794
2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one
CID 135895971
2-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-3H-quinazolin-4-one
CID 135885511
2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]-3H-quinazolin-4-one
CID 137271068
2-[1-(4-phenylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135952975
(2-methylquinazolin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 110702833
2-(3-hydroxy-4-methylpiperidine-1-carbonyl)-3H-quinazolin-4-one
CID 136911292
2-(1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-8-carbonyl)-3H-quinazolin-4-one
CID 136930387
(9aS)-8-methyl-2-(4-oxo-3H-quinazoline-2-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 136697837

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylpiperazine-1-carbonyl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-phenylpiperazine-1-carbonyl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (CID 154890246) is 2-(4-phenylpiperazine-1-carbonyl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-phenylpiperazine-1-carbonyl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-phenylpiperazine-1-carbonyl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1nc2ccccc2c(=O)[nH]1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(4-phenylpiperazine-1-carbonyl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is YRPGWZOATSPTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2.C2HF3O2/c24-18-15-8-4-5-9-16(15)20-17(21-18)19(25)23-12-10-22(11-13-23)14-6-2-1-3-7-14;3-2(4,5)1(6)7/h1-9H,10-13H2,(H,20,21,24);(H,6,7).
What are the key properties of 2-(4-phenylpiperazine-1-carbonyl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
2-(4-phenylpiperazine-1-carbonyl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 448.40 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylpiperazine-1-carbonyl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154890246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).