1-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]-2,2-diphenylethanone

C28H25ClN4O — CID 5065522

IUPAC1-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]-2,2-diphenylethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CCN(c2ncc(-c3ccc(Cl)cc3)cn2)CC1
InChIInChI=1S/C28H25ClN4O/c29-25-13-11-21(12-14-25)24-19-30-28(31-20-24)33-17-15-32(16-18-33)27(34)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,19-20,26H,15-18H2
InChIKeyXLWJZOOQVGBWJY-UHFFFAOYSA-N
MW468.99 g/mol
LogP5.28
Rot. Bonds5

About 1-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]-2,2-diphenylethanone

1-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]-2,2-diphenylethanone (PubChem CID 5065522) has the molecular formula C28H25ClN4O and a molecular weight of 468.99 g/mol. Its IUPAC name is 1-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]-2,2-diphenylethanone
PubChem CID5065522
Molecular FormulaC28H25ClN4O
Molecular Weight468.99 g/mol
Exact Mass468.17
IUPAC Name1-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]-2,2-diphenylethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CCN(c2ncc(-c3ccc(Cl)cc3)cn2)CC1
InChIInChI=1S/C28H25ClN4O/c29-25-13-11-21(12-14-25)24-19-30-28(31-20-24)33-17-15-32(16-18-33)27(34)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,19-20,26H,15-18H2
InChIKeyXLWJZOOQVGBWJY-UHFFFAOYSA-N
XLogP5.28
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.99
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-diphenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 3636025
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2,2-diphenylethanone
CID 108533859
N-(4-chlorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53108537
1-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 5069183
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2,2-diphenylethanone
CID 3955057
1-[4-(2,6-difluorophenyl)piperazin-1-yl]-2,2-diphenylethanone
CID 113081241
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2,2-diphenylethanone
CID 113081358
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 46454398
1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]-2,2-diphenylethanone
CID 17110283
(2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 71720882
N-phenyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53108527
1-[2-(4-chlorophenyl)-3,3-dimethyl-2-sulfanylaziridin-1-yl]-2,2-diphenylethanone
CID 11795706

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]-2,2-diphenylethanone (CID 5065522) is 1-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]-2,2-diphenylethanone is O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2ncc(-c3ccc(Cl)cc3)cn2)CC1.
What is the InChIKey of 1-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]-2,2-diphenylethanone?
The InChIKey is XLWJZOOQVGBWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O/c29-25-13-11-21(12-14-25)24-19-30-28(31-20-24)33-17-15-32(16-18-33)27(34)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,19-20,26H,15-18H2.
What are the key properties of 1-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]-2,2-diphenylethanone?
1-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]-2,2-diphenylethanone has a molecular weight of 468.99 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 5065522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).