4-(methylamino)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride

C17H31Cl2N5O — CID 119837026

IUPAC4-(methylamino)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCNCCCC(=O)N1CCN(c2cc(C)nc(C(C)C)n2)CC1.Cl.Cl
InChIInChI=1S/C17H29N5O.2ClH/c1-13(2)17-19-14(3)12-15(20-17)21-8-10-22(11-9-21)16(23)6-5-7-18-4;;/h12-13,18H,5-11H2,1-4H3;2*1H
InChIKeyNSAOTQZSBDBIGI-UHFFFAOYSA-N
MW392.38 g/mol
LogP2.40
Rot. Bonds6

About 4-(methylamino)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride

4-(methylamino)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119837026) has the molecular formula C17H31Cl2N5O and a molecular weight of 392.38 g/mol. Its IUPAC name is 4-(methylamino)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-(methylamino)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID119837026
Molecular FormulaC17H31Cl2N5O
Molecular Weight392.38 g/mol
Exact Mass391.19
IUPAC Name4-(methylamino)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCNCCCC(=O)N1CCN(c2cc(C)nc(C(C)C)n2)CC1.Cl.Cl
InChIInChI=1S/C17H29N5O.2ClH/c1-13(2)17-19-14(3)12-15(20-17)21-8-10-22(11-9-21)16(23)6-5-7-18-4;;/h12-13,18H,5-11H2,1-4H3;2*1H
InChIKeyNSAOTQZSBDBIGI-UHFFFAOYSA-N
XLogP2.40
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylphenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 38711927
3-hydroxy-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 154839417
2-(3,4-dimethylphenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 26953586
(1-aminocyclohexyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 119837069
3-(furan-2-yl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 38711618
1-(5-chlorothiophen-2-yl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione
CID 34307410
N-(2-methoxyethyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 51074345
N-[(2S)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 31669174
1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 154838458
5-methyl-N-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 31669649
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 119837055
(3aS,7aS)-2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92855739

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 4-(methylamino)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride (CID 119837026) is 4-(methylamino)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 4-(methylamino)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 4-(methylamino)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride is CNCCCC(=O)N1CCN(c2cc(C)nc(C(C)C)n2)CC1.Cl.Cl.
What is the InChIKey of 4-(methylamino)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is NSAOTQZSBDBIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O.2ClH/c1-13(2)17-19-14(3)12-15(20-17)21-8-10-22(11-9-21)16(23)6-5-7-18-4;;/h12-13,18H,5-11H2,1-4H3;2*1H.
What are the key properties of 4-(methylamino)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride?
4-(methylamino)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 392.38 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119837026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).