3-chloro-2,2-dimethyl-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

C19H23ClN4O — CID 108759625

IUPAC3-chloro-2,2-dimethyl-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCC(C)(CCl)C(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C19H23ClN4O/c1-19(2,13-20)18(25)24-10-8-23(9-11-24)17-12-16(21-14-22-17)15-6-4-3-5-7-15/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeyXPOWOIWSGWHZPP-UHFFFAOYSA-N
MW358.87 g/mol
LogP3.06
Rot. Bonds4

About 3-chloro-2,2-dimethyl-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

3-chloro-2,2-dimethyl-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 108759625) has the molecular formula C19H23ClN4O and a molecular weight of 358.87 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID108759625
Molecular FormulaC19H23ClN4O
Molecular Weight358.87 g/mol
Exact Mass358.16
IUPAC Name3-chloro-2,2-dimethyl-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCC(C)(CCl)C(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C19H23ClN4O/c1-19(2,13-20)18(25)24-10-8-23(9-11-24)17-12-16(21-14-22-17)15-6-4-3-5-7-15/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeyXPOWOIWSGWHZPP-UHFFFAOYSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.06
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

cyclopropyl-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516549
N-(4-ethylphenyl)-4-(6-phenylpyrimidin-4-yl)piperazine-1-carboxamide
CID 53104085
[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 56764803
(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516583
[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 108736723
[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 121106852
2-[4-methyl-1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione
CID 108759645
3-chloro-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 83279848
3-chloro-1-[4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 83279849
(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108736754
(3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516750
2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 108759639

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-2,2-dimethyl-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 108759625) is 3-chloro-2,2-dimethyl-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-2,2-dimethyl-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-2,2-dimethyl-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is CC(C)(CCl)C(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1.
What is the InChIKey of 3-chloro-2,2-dimethyl-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is XPOWOIWSGWHZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O/c1-19(2,13-20)18(25)24-10-8-23(9-11-24)17-12-16(21-14-22-17)15-6-4-3-5-7-15/h3-7,12,14H,8-11,13H2,1-2H3.
What are the key properties of 3-chloro-2,2-dimethyl-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
3-chloro-2,2-dimethyl-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 358.87 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108759625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).