[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C22H28N4O3 — CID 35190681

IUPAC[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)[C@H]3Oc4ccccc4O[C@H]3C)CC2)nc(C(C)C)n1
InChIInChI=1S/C22H28N4O3/c1-14(2)21-23-15(3)13-19(24-21)25-9-11-26(12-10-25)22(27)20-16(4)28-17-7-5-6-8-18(17)29-20/h5-8,13-14,16,20H,9-12H2,1-4H3/t16-,20-/m0/s1
InChIKeyZOSXRBPXQCNCFH-JXFKEZNVSA-N
MW396.49 g/mol
LogP2.79
Rot. Bonds3

About [(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone

[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 35190681) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is [(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID35190681
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)[C@H]3Oc4ccccc4O[C@H]3C)CC2)nc(C(C)C)n1
InChIInChI=1S/C22H28N4O3/c1-14(2)21-23-15(3)13-19(24-21)25-9-11-26(12-10-25)22(27)20-16(4)28-17-7-5-6-8-18(17)29-20/h5-8,13-14,16,20H,9-12H2,1-4H3/t16-,20-/m0/s1
InChIKeyZOSXRBPXQCNCFH-JXFKEZNVSA-N
XLogP2.79
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 43071049
[(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42024666
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 42917862
[1-(benzenesulfonyl)piperidin-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 26953676
(3S)-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 34307806
[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 75402421
azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061459
[4-[6-(furan-2-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 121058794
2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-phenylpropan-1-one
CID 120594911
3-(furan-2-yl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 38711618
N-(2-methoxyphenyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 27734888
(4R)-1-(2-chlorophenyl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 38711670

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 35190681) is [(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone is Cc1cc(N2CCN(C(=O)[C@H]3Oc4ccccc4O[C@H]3C)CC2)nc(C(C)C)n1.
What is the InChIKey of [(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is ZOSXRBPXQCNCFH-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-14(2)21-23-15(3)13-19(24-21)25-9-11-26(12-10-25)22(27)20-16(4)28-17-7-5-6-8-18(17)29-20/h5-8,13-14,16,20H,9-12H2,1-4H3/t16-,20-/m0/s1.
What are the key properties of [(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 396.49 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 35190681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).