7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)

C19H21ClF6N4O5 — CID 154909054

IUPAC7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C)C(Cn2cnc3cc(Cl)ccc3c2=O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19ClN4O.2C2HF3O2/c1-18-5-6-19(2)12(8-18)9-20-10-17-14-7-11(16)3-4-13(14)15(20)21;2*3-2(4,5)1(6)7/h3-4,7,10,12H,5-6,8-9H2,1-2H3;2*(H,6,7)
InChIKeyOQOZYMSTGZQSQU-UHFFFAOYSA-N
MW534.84 g/mol
LogP2.56
Rot. Bonds2

About 7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)

7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154909054) has the molecular formula C19H21ClF6N4O5 and a molecular weight of 534.84 g/mol. Its IUPAC name is 7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID154909054
Molecular FormulaC19H21ClF6N4O5
Molecular Weight534.84 g/mol
Exact Mass534.11
IUPAC Name7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C)C(Cn2cnc3cc(Cl)ccc3c2=O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19ClN4O.2C2HF3O2/c1-18-5-6-19(2)12(8-18)9-20-10-17-14-7-11(16)3-4-13(14)15(20)21;2*3-2(4,5)1(6)7/h3-4,7,10,12H,5-6,8-9H2,1-2H3;2*(H,6,7)
InChIKeyOQOZYMSTGZQSQU-UHFFFAOYSA-N
XLogP2.56
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.84
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid) (CID 154909054) is 7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid) is CN1CCN(C)C(Cn2cnc3cc(Cl)ccc3c2=O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OQOZYMSTGZQSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O.2C2HF3O2/c1-18-5-6-19(2)12(8-18)9-20-10-17-14-7-11(16)3-4-13(14)15(20)21;2*3-2(4,5)1(6)7/h3-4,7,10,12H,5-6,8-9H2,1-2H3;2*(H,6,7).
What are the key properties of 7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)?
7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 534.84 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154909054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).