About prop-1-en-2-yloxymethyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate
prop-1-en-2-yloxymethyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate (PubChem CID 89294182) has the molecular formula C30H27N5O5
and a molecular weight of 537.58 g/mol. Its IUPAC name is prop-1-en-2-yloxymethyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate.
Molecular Properties
| Compound Name | prop-1-en-2-yloxymethyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate |
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| PubChem CID | 89294182 |
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| Molecular Formula | C30H27N5O5 |
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| Molecular Weight | 537.58 g/mol |
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| Exact Mass | 537.20 |
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| IUPAC Name | prop-1-en-2-yloxymethyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate |
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| SMILES | C=C(C)OCOC(=O)N(c1ccccc1)c1ncc2c(n1)N(c1ccccc1)C(=O)N(c1ccc(OC)cc1)C2 |
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| InChI | InChI=1S/C30H27N5O5/c1-21(2)39-20-40-30(37)35(25-12-8-5-9-13-25)28-31-18-22-19-33(23-14-16-26(38-3)17-15-23)29(36)34(27(22)32-28)24-10-6-4-7-11-24/h4-18H,1,19-20H2,2-3H3 |
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| InChIKey | ZZJUXAYPDYUDEI-UHFFFAOYSA-N |
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| XLogP | 6.55 |
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| TPSA | 97.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.58 |
| LogP ≤ 5 | 6.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of prop-1-en-2-yloxymethyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate?
The IUPAC name of prop-1-en-2-yloxymethyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate (CID 89294182) is prop-1-en-2-yloxymethyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate.
What is the SMILES notation for prop-1-en-2-yloxymethyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate?
The canonical SMILES for prop-1-en-2-yloxymethyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate is C=C(C)OCOC(=O)N(c1ccccc1)c1ncc2c(n1)N(c1ccccc1)C(=O)N(c1ccc(OC)cc1)C2.
What is the InChIKey of prop-1-en-2-yloxymethyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate?
The InChIKey is ZZJUXAYPDYUDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O5/c1-21(2)39-20-40-30(37)35(25-12-8-5-9-13-25)28-31-18-22-19-33(23-14-16-26(38-3)17-15-23)29(36)34(27(22)32-28)24-10-6-4-7-11-24/h4-18H,1,19-20H2,2-3H3.
What are the key properties of prop-1-en-2-yloxymethyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate?
prop-1-en-2-yloxymethyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate has a molecular weight of 537.58 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yloxymethyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate is sourced from PubChem (CID 89294182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).