2-chloro-1-[4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl]ethanone;hydrochloride

C17H20Cl2N4O — CID 154856877

IUPAC2-chloro-1-[4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CCl)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1
InChIInChI=1S/C17H19ClN4O.ClH/c18-10-16(23)22-8-6-21(7-9-22)13-14-11-19-17(20-12-14)15-4-2-1-3-5-15;/h1-5,11-12H,6-10,13H2;1H
InChIKeyWEQKSMAZWKTQPC-UHFFFAOYSA-N
MW367.28 g/mol
LogP2.45
Rot. Bonds4

About 2-chloro-1-[4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl]ethanone;hydrochloride

2-chloro-1-[4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl]ethanone;hydrochloride (PubChem CID 154856877) has the molecular formula C17H20Cl2N4O and a molecular weight of 367.28 g/mol. Its IUPAC name is 2-chloro-1-[4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-chloro-1-[4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl]ethanone;hydrochloride
PubChem CID154856877
Molecular FormulaC17H20Cl2N4O
Molecular Weight367.28 g/mol
Exact Mass366.10
IUPAC Name2-chloro-1-[4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CCl)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1
InChIInChI=1S/C17H19ClN4O.ClH/c18-10-16(23)22-8-6-21(7-9-22)13-14-11-19-17(20-12-14)15-4-2-1-3-5-15;/h1-5,11-12H,6-10,13H2;1H
InChIKeyWEQKSMAZWKTQPC-UHFFFAOYSA-N
XLogP2.45
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
2-chloro-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297280
5-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-phenylpyrimidine
CID 56909083
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
1-(4-benzylpiperazin-1-yl)-2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]ethanone
CID 46266774
(4-benzylpiperazin-1-yl)-pyrimidin-5-ylmethanone
CID 110853065
1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one
CID 56666107
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482886
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-chloro-1-[4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl]ethanone;hydrochloride (CID 154856877) is 2-chloro-1-[4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-chloro-1-[4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-chloro-1-[4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl]ethanone;hydrochloride is Cl.O=C(CCl)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1.
What is the InChIKey of 2-chloro-1-[4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is WEQKSMAZWKTQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O.ClH/c18-10-16(23)22-8-6-21(7-9-22)13-14-11-19-17(20-12-14)15-4-2-1-3-5-15;/h1-5,11-12H,6-10,13H2;1H.
What are the key properties of 2-chloro-1-[4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl]ethanone;hydrochloride?
2-chloro-1-[4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 367.28 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 154856877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).