4-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid

C23H22ClF3N4O3 — CID 154890008

IUPAC4-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(-c2ccccc2Cl)nc(-c2ccc(CN3CCNCC3)cc2)[nH]1
InChIInChI=1S/C21H21ClN4O.C2HF3O2/c22-18-4-2-1-3-17(18)19-13-20(27)25-21(24-19)16-7-5-15(6-8-16)14-26-11-9-23-10-12-26;3-2(4,5)1(6)7/h1-8,13,23H,9-12,14H2,(H,24,25,27);(H,6,7)
InChIKeyAOKVBBCZSIXXDD-UHFFFAOYSA-N
MW494.90 g/mol
LogP3.80
Rot. Bonds4

About 4-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid

4-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 154890008) has the molecular formula C23H22ClF3N4O3 and a molecular weight of 494.90 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
PubChem CID154890008
Molecular FormulaC23H22ClF3N4O3
Molecular Weight494.90 g/mol
Exact Mass494.13
IUPAC Name4-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(-c2ccccc2Cl)nc(-c2ccc(CN3CCNCC3)cc2)[nH]1
InChIInChI=1S/C21H21ClN4O.C2HF3O2/c22-18-4-2-1-3-17(18)19-13-20(27)25-21(24-19)16-7-5-15(6-8-16)14-26-11-9-23-10-12-26;3-2(4,5)1(6)7/h1-8,13,23H,9-12,14H2,(H,24,25,27);(H,6,7)
InChIKeyAOKVBBCZSIXXDD-UHFFFAOYSA-N
XLogP3.80
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.90
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid (CID 154890008) is 4-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1cc(-c2ccccc2Cl)nc(-c2ccc(CN3CCNCC3)cc2)[nH]1.
What is the InChIKey of 4-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is AOKVBBCZSIXXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O.C2HF3O2/c22-18-4-2-1-3-17(18)19-13-20(27)25-21(24-19)16-7-5-15(6-8-16)14-26-11-9-23-10-12-26;3-2(4,5)1(6)7/h1-8,13,23H,9-12,14H2,(H,24,25,27);(H,6,7).
What are the key properties of 4-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
4-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 494.90 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154890008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).