1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone

C22H21Cl2N5O — CID 134800102

IUPAC1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCN(c2nccc(Nc3ccccc3Cl)n2)CC1
InChIInChI=1S/C22H21Cl2N5O/c23-17-5-3-4-16(14-17)15-21(30)28-10-12-29(13-11-28)22-25-9-8-20(27-22)26-19-7-2-1-6-18(19)24/h1-9,14H,10-13,15H2,(H,25,26,27)
InChIKeyZEJBQODECIMEIT-UHFFFAOYSA-N
MW442.35 g/mol
LogP4.42
Rot. Bonds5

About 1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone

1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone (PubChem CID 134800102) has the molecular formula C22H21Cl2N5O and a molecular weight of 442.35 g/mol. Its IUPAC name is 1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone
PubChem CID134800102
Molecular FormulaC22H21Cl2N5O
Molecular Weight442.35 g/mol
Exact Mass441.11
IUPAC Name1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCN(c2nccc(Nc3ccccc3Cl)n2)CC1
InChIInChI=1S/C22H21Cl2N5O/c23-17-5-3-4-16(14-17)15-21(30)28-10-12-29(13-11-28)22-25-9-8-20(27-22)26-19-7-2-1-6-18(19)24/h1-9,14H,10-13,15H2,(H,25,26,27)
InChIKeyZEJBQODECIMEIT-UHFFFAOYSA-N
XLogP4.42
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 134796457
1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 134799699
1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 134797703
2-(azepan-1-yl)-N-(2,3-dichlorophenyl)pyrimidin-4-amine
CID 112901677
2-(3-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone
CID 133324787
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344113
4-[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112888740
1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 134800551
5-chloro-6-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]pyridine-3-carboxamide
CID 133324791
3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030439
methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 134800523

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone?
The IUPAC name of 1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone (CID 134800102) is 1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone.
What is the SMILES notation for 1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone?
The canonical SMILES for 1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone is O=C(Cc1cccc(Cl)c1)N1CCN(c2nccc(Nc3ccccc3Cl)n2)CC1.
What is the InChIKey of 1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone?
The InChIKey is ZEJBQODECIMEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O/c23-17-5-3-4-16(14-17)15-21(30)28-10-12-29(13-11-28)22-25-9-8-20(27-22)26-19-7-2-1-6-18(19)24/h1-9,14H,10-13,15H2,(H,25,26,27).
What are the key properties of 1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone?
1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone has a molecular weight of 442.35 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone is sourced from PubChem (CID 134800102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).