3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C17H20ClN5O — CID 109030439

IUPAC3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCNc1ccccc1Cl)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H20ClN5O/c18-14-4-1-2-5-15(14)19-9-6-16(24)22-10-12-23(13-11-22)17-20-7-3-8-21-17/h1-5,7-8,19H,6,9-13H2
InChIKeyXDTQSTAIRKJITQ-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.28
Rot. Bonds5

About 3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 109030439) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is 3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID109030439
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCNc1ccccc1Cl)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H20ClN5O/c18-14-4-1-2-5-15(14)19-9-6-16(24)22-10-12-23(13-11-22)17-20-7-3-8-21-17/h1-5,7-8,19H,6,9-13H2
InChIKeyXDTQSTAIRKJITQ-UHFFFAOYSA-N
XLogP2.28
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030442
3-chloro-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile
CID 133354950
1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 110414748
2-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 8891065
3-(4-propan-2-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030431
4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 49316833
1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(thieno[3,2-b]pyridin-7-ylamino)propan-1-one
CID 133354927
3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030474
3-(2-phenylethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109024262
3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030451
3-[(2-phenylquinazolin-4-yl)amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 133285501
N-(2-chlorophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 24587396

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 109030439) is 3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCNc1ccccc1Cl)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is XDTQSTAIRKJITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c18-14-4-1-2-5-15(14)19-9-6-16(24)22-10-12-23(13-11-22)17-20-7-3-8-21-17/h1-5,7-8,19H,6,9-13H2.
What are the key properties of 3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 345.83 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 109030439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).