About [1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid (PubChem CID 174232624) has the molecular formula C27H27ClN6O3S
and a molecular weight of 551.07 g/mol. Its IUPAC name is [1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid.
Molecular Properties
| Compound Name | [1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid |
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| PubChem CID | 174232624 |
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| Molecular Formula | C27H27ClN6O3S |
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| Molecular Weight | 551.07 g/mol |
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| Exact Mass | 550.16 |
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| IUPAC Name | [1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid |
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| SMILES | CC1(CNC(=O)O)CCN(c2cnc(Sc3ccc4ncn(Cc5ccccc5)c(=O)c4c3Cl)cn2)CC1 |
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| InChI | InChI=1S/C27H27ClN6O3S/c1-27(16-31-26(36)37)9-11-33(12-10-27)21-13-30-22(14-29-21)38-20-8-7-19-23(24(20)28)25(35)34(17-32-19)15-18-5-3-2-4-6-18/h2-8,13-14,17,31H,9-12,15-16H2,1H3,(H,36,37) |
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| InChIKey | RECVXJVVGAYRMT-UHFFFAOYSA-N |
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| XLogP | 4.91 |
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| TPSA | 113.24 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.07 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid (CID 174232624) is [1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid is CC1(CNC(=O)O)CCN(c2cnc(Sc3ccc4ncn(Cc5ccccc5)c(=O)c4c3Cl)cn2)CC1.
What is the InChIKey of [1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
The InChIKey is RECVXJVVGAYRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O3S/c1-27(16-31-26(36)37)9-11-33(12-10-27)21-13-30-22(14-29-21)38-20-8-7-19-23(24(20)28)25(35)34(17-32-19)15-18-5-3-2-4-6-18/h2-8,13-14,17,31H,9-12,15-16H2,1H3,(H,36,37).
What are the key properties of [1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid has a molecular weight of 551.07 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 174232624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).