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

C17H18Cl2N4O2 — CID 40599258

IUPAC(2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H18Cl2N4O2/c1-12(25-15-4-3-13(18)11-14(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-/m0/s1
InChIKeyWQCDVHFKRPYLQQ-LBPRGKRZSA-N
MW381.26 g/mol
LogP2.90
Rot. Bonds4

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

(2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 40599258) has the molecular formula C17H18Cl2N4O2 and a molecular weight of 381.26 g/mol. Its IUPAC name is (2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID40599258
Molecular FormulaC17H18Cl2N4O2
Molecular Weight381.26 g/mol
Exact Mass380.08
IUPAC Name(2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H18Cl2N4O2/c1-12(25-15-4-3-13(18)11-14(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-/m0/s1
InChIKeyWQCDVHFKRPYLQQ-LBPRGKRZSA-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

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Related Compounds

(2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 42561175
2-(2,4-dichlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 90516605
[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
2-(2,4-dichlorophenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 18277916
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 108743134
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 26201301
(2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 42562844
2-(2,4-dichlorophenoxy)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 3158299
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 119517369
1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 119414831
2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103727134

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 40599258) is (2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is WQCDVHFKRPYLQQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18Cl2N4O2/c1-12(25-15-4-3-13(18)11-14(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-/m0/s1.
What are the key properties of (2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
(2S)-2-(2,4-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 (2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 40599258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).