About 3-chloro-1-[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
3-chloro-1-[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 93296658) has the molecular formula C22H29ClN4O3
and a molecular weight of 432.95 g/mol. Its IUPAC name is 3-chloro-1-[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one.
Molecular Properties
| Compound Name | 3-chloro-1-[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one |
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| PubChem CID | 93296658 |
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| Molecular Formula | C22H29ClN4O3 |
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| Molecular Weight | 432.95 g/mol |
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| Exact Mass | 432.19 |
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| IUPAC Name | 3-chloro-1-[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one |
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| SMILES | COc1cc(C)ccc1Oc1cc(N2CCN(C(=O)C(C)(C)CCl)[C@H](C)C2)ncn1 |
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| InChI | InChI=1S/C22H29ClN4O3/c1-15-6-7-17(18(10-15)29-5)30-20-11-19(24-14-25-20)26-8-9-27(16(2)12-26)21(28)22(3,4)13-23/h6-7,10-11,14,16H,8-9,12-13H2,1-5H3/t16-/m1/s1 |
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| InChIKey | BBXGKBRKOMDUKK-MRXNPFEDSA-N |
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| XLogP | 3.89 |
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| TPSA | 67.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 432.95 |
| LogP ≤ 5 | 3.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-1-[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one (CID 93296658) is 3-chloro-1-[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one is COc1cc(C)ccc1Oc1cc(N2CCN(C(=O)C(C)(C)CCl)[C@H](C)C2)ncn1.
What is the InChIKey of 3-chloro-1-[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is BBXGKBRKOMDUKK-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29ClN4O3/c1-15-6-7-17(18(10-15)29-5)30-20-11-19(24-14-25-20)26-8-9-27(16(2)12-26)21(28)22(3,4)13-23/h6-7,10-11,14,16H,8-9,12-13H2,1-5H3/t16-/m1/s1.
What are the key properties of 3-chloro-1-[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
3-chloro-1-[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 432.95 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 93296658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).