1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one

C21H28N4O2 — CID 91797629

IUPAC1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one
SMILESCc1ncnc(N2CCN(C(=O)CCCOCc3ccccc3)CC2)c1C
InChIInChI=1S/C21H28N4O2/c1-17-18(2)22-16-23-21(17)25-12-10-24(11-13-25)20(26)9-6-14-27-15-19-7-4-3-5-8-19/h3-5,7-8,16H,6,9-15H2,1-2H3
InChIKeyKFPAYLQXIWAWGH-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.74
Rot. Bonds7

About 1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one

1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one (PubChem CID 91797629) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one.

Molecular Properties

Compound Name1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one
PubChem CID91797629
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one
SMILESCc1ncnc(N2CCN(C(=O)CCCOCc3ccccc3)CC2)c1C
InChIInChI=1S/C21H28N4O2/c1-17-18(2)22-16-23-21(17)25-12-10-24(11-13-25)20(26)9-6-14-27-15-19-7-4-3-5-8-19/h3-5,7-8,16H,6,9-15H2,1-2H3
InChIKeyKFPAYLQXIWAWGH-UHFFFAOYSA-N
XLogP2.74
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 142220575
3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 118761100
1-[3-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-6-methylpyridin-2-one
CID 131936203
2-phenylmethoxy-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 42774990
4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 49374332
4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one
CID 91772094
(3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 125170500
1-(4-methylphenyl)-4-(4-phenylmethoxybutanoyl)piperazin-2-one
CID 70727058
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 131936248
1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one
CID 56909574
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
CID 118766194
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 131891349

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one?
The IUPAC name of 1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one (CID 91797629) is 1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one.
What is the SMILES notation for 1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one?
The canonical SMILES for 1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one is Cc1ncnc(N2CCN(C(=O)CCCOCc3ccccc3)CC2)c1C.
What is the InChIKey of 1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one?
The InChIKey is KFPAYLQXIWAWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-17-18(2)22-16-23-21(17)25-12-10-24(11-13-25)20(26)9-6-14-27-15-19-7-4-3-5-8-19/h3-5,7-8,16H,6,9-15H2,1-2H3.
What are the key properties of 1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one?
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one has a molecular weight of 368.48 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one is sourced from PubChem (CID 91797629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).