3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride

C18H25Cl2N5O — CID 119827961

IUPAC3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
SMILESCC(C(=O)N1CCN(c2ncccn2)CC1)C(N)c1ccccc1.Cl.Cl
InChIInChI=1S/C18H23N5O.2ClH/c1-14(16(19)15-6-3-2-4-7-15)17(24)22-10-12-23(13-11-22)18-20-8-5-9-21-18;;/h2-9,14,16H,10-13,19H2,1H3;2*1H
InChIKeyLEQUOLSRPLGJIW-UHFFFAOYSA-N
MW398.34 g/mol
LogP2.30
Rot. Bonds4

About 3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride

3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride (PubChem CID 119827961) has the molecular formula C18H25Cl2N5O and a molecular weight of 398.34 g/mol. Its IUPAC name is 3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
PubChem CID119827961
Molecular FormulaC18H25Cl2N5O
Molecular Weight398.34 g/mol
Exact Mass397.14
IUPAC Name3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
SMILESCC(C(=O)N1CCN(c2ncccn2)CC1)C(N)c1ccccc1.Cl.Cl
InChIInChI=1S/C18H23N5O.2ClH/c1-14(16(19)15-6-3-2-4-7-15)17(24)22-10-12-23(13-11-22)18-20-8-5-9-21-18;;/h2-9,14,16H,10-13,19H2,1H3;2*1H
InChIKeyLEQUOLSRPLGJIW-UHFFFAOYSA-N
XLogP2.30
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 119827962
2-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 163198677
2,2-diphenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 3636025
3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119683428
(2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one
CID 99627539
2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 2970650
3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one
CID 119683429
3-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride
CID 119868000
3-amino-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119837563
3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119899894
3-amino-2-methyl-1-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119898947
4-(3-amino-2-methyl-3-phenylpropanoyl)-N-ethylpiperazine-1-carboxamide
CID 119695716

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride?
The IUPAC name of 3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride (CID 119827961) is 3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride is CC(C(=O)N1CCN(c2ncccn2)CC1)C(N)c1ccccc1.Cl.Cl.
What is the InChIKey of 3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride?
The InChIKey is LEQUOLSRPLGJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O.2ClH/c1-14(16(19)15-6-3-2-4-7-15)17(24)22-10-12-23(13-11-22)18-20-8-5-9-21-18;;/h2-9,14,16H,10-13,19H2,1H3;2*1H.
What are the key properties of 3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride?
3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride has a molecular weight of 398.34 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 119827961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).