(2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C17H18Cl2N4O2 — CID 42561175

IUPAC(2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H18Cl2N4O2/c1-12(25-15-11-13(18)3-4-14(15)19)16(24)22-7-9-23(10-8-22)17-20-5-2-6-21-17/h2-6,11-12H,7-10H2,1H3/t12-/m1/s1
InChIKeyJXQIKHVUYWOHSO-GFCCVEGCSA-N
MW381.26 g/mol
LogP2.90
Rot. Bonds4

About (2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

(2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 42561175) has the molecular formula C17H18Cl2N4O2 and a molecular weight of 381.26 g/mol. Its IUPAC name is (2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID42561175
Molecular FormulaC17H18Cl2N4O2
Molecular Weight381.26 g/mol
Exact Mass380.08
IUPAC Name(2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H18Cl2N4O2/c1-12(25-15-11-13(18)3-4-14(15)19)16(24)22-7-9-23(10-8-22)17-20-5-2-6-21-17/h2-6,11-12H,7-10H2,1H3/t12-/m1/s1
InChIKeyJXQIKHVUYWOHSO-GFCCVEGCSA-N
XLogP2.90
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

(2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 40599258
(2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 42562844
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 55525851
2-(2-bromo-4-chlorophenoxy)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one
CID 60550124
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate
CID 55523322
2-(4-phenylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 17249391
2-naphthalen-2-yloxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
CID 70709165
2-(2,5-dichlorophenoxy)propanoyl chloride
CID 23469841
(2R)-2-(2,5-dichlorophenoxy)propanoyl chloride
CID 51663788
(2S)-2-(2,5-dichlorophenoxy)propanoic acid
CID 41097405
2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 3393677
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 51143811

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 42561175) is (2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is C[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is JXQIKHVUYWOHSO-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18Cl2N4O2/c1-12(25-15-11-13(18)3-4-14(15)19)16(24)22-7-9-23(10-8-22)17-20-5-2-6-21-17/h2-6,11-12H,7-10H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
(2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 381.26 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 42561175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).