(2R)-2-(3-acetylphenoxy)-1-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]propan-1-one

C19H21ClN4O3 — CID 99785286

IUPAC(2R)-2-(3-acetylphenoxy)-1-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCC(=O)c1cccc(O[C@H](C)C(=O)N2CCN(c3ncncc3Cl)CC2)c1
InChIInChI=1S/C19H21ClN4O3/c1-13(25)15-4-3-5-16(10-15)27-14(2)19(26)24-8-6-23(7-9-24)18-17(20)11-21-12-22-18/h3-5,10-12,14H,6-9H2,1-2H3/t14-/m1/s1
InChIKeyXFPLBGPJUFKAIC-CQSZACIVSA-N
MW388.86 g/mol
LogP2.45
Rot. Bonds5

About (2R)-2-(3-acetylphenoxy)-1-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]propan-1-one

(2R)-2-(3-acetylphenoxy)-1-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 99785286) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is (2R)-2-(3-acetylphenoxy)-1-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(3-acetylphenoxy)-1-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID99785286
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name(2R)-2-(3-acetylphenoxy)-1-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCC(=O)c1cccc(O[C@H](C)C(=O)N2CCN(c3ncncc3Cl)CC2)c1
InChIInChI=1S/C19H21ClN4O3/c1-13(25)15-4-3-5-16(10-15)27-14(2)19(26)24-8-6-23(7-9-24)18-17(20)11-21-12-22-18/h3-5,10-12,14H,6-9H2,1-2H3/t14-/m1/s1
InChIKeyXFPLBGPJUFKAIC-CQSZACIVSA-N
XLogP2.45
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-acetylphenoxy)-1-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(3-acetylphenoxy)-1-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 99785286) is (2R)-2-(3-acetylphenoxy)-1-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(3-acetylphenoxy)-1-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(3-acetylphenoxy)-1-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]propan-1-one is CC(=O)c1cccc(O[C@H](C)C(=O)N2CCN(c3ncncc3Cl)CC2)c1.
What is the InChIKey of (2R)-2-(3-acetylphenoxy)-1-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is XFPLBGPJUFKAIC-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-13(25)15-4-3-5-16(10-15)27-14(2)19(26)24-8-6-23(7-9-24)18-17(20)11-21-12-22-18/h3-5,10-12,14H,6-9H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-2-(3-acetylphenoxy)-1-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]propan-1-one?
(2R)-2-(3-acetylphenoxy)-1-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 388.86 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-acetylphenoxy)-1-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 99785286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).