About tert-butyl N-[1-[(3-benzyl-1-hex-2-enyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate
tert-butyl N-[1-[(3-benzyl-1-hex-2-enyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 123201881) has the molecular formula C29H39N5O4
and a molecular weight of 521.66 g/mol. Its IUPAC name is tert-butyl N-[1-[(3-benzyl-1-hex-2-enyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate.
Molecular Properties
| Compound Name | tert-butyl N-[1-[(3-benzyl-1-hex-2-enyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate |
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| PubChem CID | 123201881 |
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| Molecular Formula | C29H39N5O4 |
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| Molecular Weight | 521.66 g/mol |
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| Exact Mass | 521.30 |
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| IUPAC Name | tert-butyl N-[1-[(3-benzyl-1-hex-2-enyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate |
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| SMILES | CCCC=CCN1C(=O)N(Cc2ccccc2)Cc2nc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)ccc21 |
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| InChI | InChI=1S/C29H39N5O4/c1-7-8-9-13-18-34-24-16-17-25(31-26(35)21(2)32(6)28(37)38-29(3,4)5)30-23(24)20-33(27(34)36)19-22-14-11-10-12-15-22/h9-17,21H,7-8,18-20H2,1-6H3,(H,30,31,35) |
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| InChIKey | DRSZERNRXBTGLN-UHFFFAOYSA-N |
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| XLogP | 5.57 |
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| TPSA | 95.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 521.66 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze tert-butyl N-[1-[(3-benzyl-1-hex-2-enyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[1-[(3-benzyl-1-hex-2-enyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[(3-benzyl-1-hex-2-enyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 123201881) is tert-butyl N-[1-[(3-benzyl-1-hex-2-enyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[(3-benzyl-1-hex-2-enyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[(3-benzyl-1-hex-2-enyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate is CCCC=CCN1C(=O)N(Cc2ccccc2)Cc2nc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl N-[1-[(3-benzyl-1-hex-2-enyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is DRSZERNRXBTGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-7-8-9-13-18-34-24-16-17-25(31-26(35)21(2)32(6)28(37)38-29(3,4)5)30-23(24)20-33(27(34)36)19-22-14-11-10-12-15-22/h9-17,21H,7-8,18-20H2,1-6H3,(H,30,31,35).
What are the key properties of tert-butyl N-[1-[(3-benzyl-1-hex-2-enyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[(3-benzyl-1-hex-2-enyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 521.66 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3-benzyl-1-hex-2-enyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 123201881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).