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

C21H19Cl2N5O — CID 134796457

IUPAC[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(3-chlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(c2nccc(Nc3ccccc3Cl)n2)CC1
InChIInChI=1S/C21H19Cl2N5O/c22-16-5-3-4-15(14-16)20(29)27-10-12-28(13-11-27)21-24-9-8-19(26-21)25-18-7-2-1-6-17(18)23/h1-9,14H,10-13H2,(H,24,25,26)
InChIKeyXATQKRPOMAEAEE-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.49
Rot. Bonds4

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

[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(3-chlorophenyl)methanone (PubChem CID 134796457) has the molecular formula C21H19Cl2N5O and a molecular weight of 428.32 g/mol. Its IUPAC name is [4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(3-chlorophenyl)methanone
PubChem CID134796457
Molecular FormulaC21H19Cl2N5O
Molecular Weight428.32 g/mol
Exact Mass427.10
IUPAC Name[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(3-chlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(c2nccc(Nc3ccccc3Cl)n2)CC1
InChIInChI=1S/C21H19Cl2N5O/c22-16-5-3-4-15(14-16)20(29)27-10-12-28(13-11-27)21-24-9-8-19(26-21)25-18-7-2-1-6-17(18)23/h1-9,14H,10-13H2,(H,24,25,26)
InChIKeyXATQKRPOMAEAEE-UHFFFAOYSA-N
XLogP4.49
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone
CID 134800102
[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone
CID 134799983
[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone
CID 134799674
1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 134799699
3-chloro-N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 134799618
[5-(2-chloroanilino)pyrazin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109286673
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
[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051678
methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 134800523
azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109055810
[4-[4-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 134796845

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(3-chlorophenyl)methanone (CID 134796457) is [4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(3-chlorophenyl)methanone is O=C(c1cccc(Cl)c1)N1CCN(c2nccc(Nc3ccccc3Cl)n2)CC1.
What is the InChIKey of [4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is XATQKRPOMAEAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O/c22-16-5-3-4-15(14-16)20(29)27-10-12-28(13-11-27)21-24-9-8-19(26-21)25-18-7-2-1-6-17(18)23/h1-9,14H,10-13H2,(H,24,25,26).
What are the key properties of [4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(3-chlorophenyl)methanone?
[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 428.32 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 134796457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).