About 4-[2-[4-[2-(cyclopropanecarbonylamino)-4-ethynylphenyl]-2-methyl-6-oxopyrimidin-1-yl]acetyl]piperazine-1-carboxamide
4-[2-[4-[2-(cyclopropanecarbonylamino)-4-ethynylphenyl]-2-methyl-6-oxopyrimidin-1-yl]acetyl]piperazine-1-carboxamide (PubChem CID 145024992) has the molecular formula C24H26N6O4
and a molecular weight of 462.51 g/mol. Its IUPAC name is 4-[2-[4-[2-(cyclopropanecarbonylamino)-4-ethynylphenyl]-2-methyl-6-oxopyrimidin-1-yl]acetyl]piperazine-1-carboxamide.
Molecular Properties
| Compound Name | 4-[2-[4-[2-(cyclopropanecarbonylamino)-4-ethynylphenyl]-2-methyl-6-oxopyrimidin-1-yl]acetyl]piperazine-1-carboxamide |
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| PubChem CID | 145024992 |
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| Molecular Formula | C24H26N6O4 |
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| Molecular Weight | 462.51 g/mol |
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| Exact Mass | 462.20 |
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| IUPAC Name | 4-[2-[4-[2-(cyclopropanecarbonylamino)-4-ethynylphenyl]-2-methyl-6-oxopyrimidin-1-yl]acetyl]piperazine-1-carboxamide |
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| SMILES | C#Cc1ccc(-c2cc(=O)n(CC(=O)N3CCN(C(N)=O)CC3)c(C)n2)c(NC(=O)C2CC2)c1 |
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| InChI | InChI=1S/C24H26N6O4/c1-3-16-4-7-18(19(12-16)27-23(33)17-5-6-17)20-13-21(31)30(15(2)26-20)14-22(32)28-8-10-29(11-9-28)24(25)34/h1,4,7,12-13,17H,5-6,8-11,14H2,2H3,(H2,25,34)(H,27,33) |
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| InChIKey | OSRDHVOSYPLPDF-UHFFFAOYSA-N |
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| XLogP | 0.77 |
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| TPSA | 130.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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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 | 462.51 |
| LogP ≤ 5 | 0.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[4-[2-(cyclopropanecarbonylamino)-4-ethynylphenyl]-2-methyl-6-oxopyrimidin-1-yl]acetyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-[4-[2-(cyclopropanecarbonylamino)-4-ethynylphenyl]-2-methyl-6-oxopyrimidin-1-yl]acetyl]piperazine-1-carboxamide (CID 145024992) is 4-[2-[4-[2-(cyclopropanecarbonylamino)-4-ethynylphenyl]-2-methyl-6-oxopyrimidin-1-yl]acetyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[4-[2-(cyclopropanecarbonylamino)-4-ethynylphenyl]-2-methyl-6-oxopyrimidin-1-yl]acetyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[4-[2-(cyclopropanecarbonylamino)-4-ethynylphenyl]-2-methyl-6-oxopyrimidin-1-yl]acetyl]piperazine-1-carboxamide is C#Cc1ccc(-c2cc(=O)n(CC(=O)N3CCN(C(N)=O)CC3)c(C)n2)c(NC(=O)C2CC2)c1.
What is the InChIKey of 4-[2-[4-[2-(cyclopropanecarbonylamino)-4-ethynylphenyl]-2-methyl-6-oxopyrimidin-1-yl]acetyl]piperazine-1-carboxamide?
The InChIKey is OSRDHVOSYPLPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-3-16-4-7-18(19(12-16)27-23(33)17-5-6-17)20-13-21(31)30(15(2)26-20)14-22(32)28-8-10-29(11-9-28)24(25)34/h1,4,7,12-13,17H,5-6,8-11,14H2,2H3,(H2,25,34)(H,27,33).
What are the key properties of 4-[2-[4-[2-(cyclopropanecarbonylamino)-4-ethynylphenyl]-2-methyl-6-oxopyrimidin-1-yl]acetyl]piperazine-1-carboxamide?
4-[2-[4-[2-(cyclopropanecarbonylamino)-4-ethynylphenyl]-2-methyl-6-oxopyrimidin-1-yl]acetyl]piperazine-1-carboxamide has a molecular weight of 462.51 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(cyclopropanecarbonylamino)-4-ethynylphenyl]-2-methyl-6-oxopyrimidin-1-yl]acetyl]piperazine-1-carboxamide is sourced from PubChem (CID 145024992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).