4-methylidene-3-propan-2-yl-1H-quinazolin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,2-d]pyrimidin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,4-d]pyrimidin-2-one;1-propan-2-yl-3,7-dihydropurine-2,6-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione;3-propan-2-yl-1H-pyrido[4,3-d]pyrimidine-2,4-dione
C60H70N16O9S2 — CID 157094298
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-methylidene-3-propan-2-yl-1H-quinazolin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,2-d]pyrimidin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,4-d]pyrimidin-2-one;1-propan-2-yl-3,7-dihydropurine-2,6-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione;3-propan-2-yl-1H-pyrido[4,3-d]pyrimidine-2,4-dione
SMILESC=C1c2ccccc2NC(=O)N1C(C)C.C=C1c2cscc2NC(=O)N1C(C)C.C=C1c2sccc2NC(=O)N1C(C)C.CC(C)n1c(=O)[nH]c2ccncc2c1=O.CC(C)n1c(=O)[nH]c2cnccc2c1=O.CC(C)n1c(=O)[nH]c2nc[nH]c2c1=O
InChIInChI=1S/C12H14N2O.2C10H11N3O2.2C10H12N2OS.C8H10N4O2/c1-8(2)14-9(3)10-6-4-5-7-11(10)13-12(14)15;1-6(2)13-9(14)7-5-11-4-3-8(7)12-10(13)15;1-6(2)13-9(14)7-3-4-11-5-8(7)12-10(13)15;1-6(2)12-7(3)8-4-14-5-9(8)11-10(12)13;1-6(2)12-7(3)9-8(4-5-14-9)11-10(12)13;1-4(2)12-7(13)5-6(10-3-9-5)11-8(12)14/h4-8H,3H2,1-2H3,(H,13,15);2*3-6H,1-2H3,(H,12,15);2*4-6H,3H2,1-2H3,(H,11,13);3-4H,1-2H3,(H,9,10)(H,11,14)
InChIKeyAFAIZLIYQVNKGZ-UHFFFAOYSA-N
MW1223.46 g/mol
LogP10.19
Rot. Bonds6
About 4-methylidene-3-propan-2-yl-1H-quinazolin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,2-d]pyrimidin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,4-d]pyrimidin-2-one;1-propan-2-yl-3,7-dihydropurine-2,6-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione;3-propan-2-yl-1H-pyrido[4,3-d]pyrimidine-2,4-dione
4-methylidene-3-propan-2-yl-1H-quinazolin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,2-d]pyrimidin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,4-d]pyrimidin-2-one;1-propan-2-yl-3,7-dihydropurine-2,6-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione;3-propan-2-yl-1H-pyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 157094298) has the molecular formula C60H70N16O9S2 and a molecular weight of 1223.46 g/mol. Its IUPAC name is 4-methylidene-3-propan-2-yl-1H-quinazolin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,2-d]pyrimidin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,4-d]pyrimidin-2-one;1-propan-2-yl-3,7-dihydropurine-2,6-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione;3-propan-2-yl-1H-pyrido[4,3-d]pyrimidine-2,4-dione.
Molecular Properties
| Compound Name | 4-methylidene-3-propan-2-yl-1H-quinazolin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,2-d]pyrimidin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,4-d]pyrimidin-2-one;1-propan-2-yl-3,7-dihydropurine-2,6-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione;3-propan-2-yl-1H-pyrido[4,3-d]pyrimidine-2,4-dione |
|---|---|
| PubChem CID | 157094298 |
| Molecular Formula | C60H70N16O9S2 |
| Molecular Weight | 1223.46 g/mol |
| Exact Mass | 1222.50 |
| IUPAC Name | 4-methylidene-3-propan-2-yl-1H-quinazolin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,2-d]pyrimidin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,4-d]pyrimidin-2-one;1-propan-2-yl-3,7-dihydropurine-2,6-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione;3-propan-2-yl-1H-pyrido[4,3-d]pyrimidine-2,4-dione |
| SMILES | C=C1c2ccccc2NC(=O)N1C(C)C.C=C1c2cscc2NC(=O)N1C(C)C.C=C1c2sccc2NC(=O)N1C(C)C.CC(C)n1c(=O)[nH]c2ccncc2c1=O.CC(C)n1c(=O)[nH]c2cnccc2c1=O.CC(C)n1c(=O)[nH]c2nc[nH]c2c1=O |
| InChI | InChI=1S/C12H14N2O.2C10H11N3O2.2C10H12N2OS.C8H10N4O2/c1-8(2)14-9(3)10-6-4-5-7-11(10)13-12(14)15;1-6(2)13-9(14)7-5-11-4-3-8(7)12-10(13)15;1-6(2)13-9(14)7-3-4-11-5-8(7)12-10(13)15;1-6(2)12-7(3)8-4-14-5-9(8)11-10(12)13;1-6(2)12-7(3)9-8(4-5-14-9)11-10(12)13;1-4(2)12-7(13)5-6(10-3-9-5)11-8(12)14/h4-8H,3H2,1-2H3,(H,13,15);2*3-6H,1-2H3,(H,12,15);2*4-6H,3H2,1-2H3,(H,11,13);3-4H,1-2H3,(H,9,10)(H,11,14) |
| InChIKey | AFAIZLIYQVNKGZ-UHFFFAOYSA-N |
| XLogP | 10.19 |
| TPSA | 316.06 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 87 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1223.46 |
| LogP ≤ 5 | 10.19 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 17 |
Frequently Asked Questions
What is the IUPAC name of 4-methylidene-3-propan-2-yl-1H-quinazolin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,2-d]pyrimidin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,4-d]pyrimidin-2-one;1-propan-2-yl-3,7-dihydropurine-2,6-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione;3-propan-2-yl-1H-pyrido[4,3-d]pyrimidine-2,4-dione?
The IUPAC name of 4-methylidene-3-propan-2-yl-1H-quinazolin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,2-d]pyrimidin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,4-d]pyrimidin-2-one;1-propan-2-yl-3,7-dihydropurine-2,6-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione;3-propan-2-yl-1H-pyrido[4,3-d]pyrimidine-2,4-dione (CID 157094298) is 4-methylidene-3-propan-2-yl-1H-quinazolin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,2-d]pyrimidin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,4-d]pyrimidin-2-one;1-propan-2-yl-3,7-dihydropurine-2,6-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione;3-propan-2-yl-1H-pyrido[4,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 4-methylidene-3-propan-2-yl-1H-quinazolin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,2-d]pyrimidin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,4-d]pyrimidin-2-one;1-propan-2-yl-3,7-dihydropurine-2,6-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione;3-propan-2-yl-1H-pyrido[4,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 4-methylidene-3-propan-2-yl-1H-quinazolin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,2-d]pyrimidin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,4-d]pyrimidin-2-one;1-propan-2-yl-3,7-dihydropurine-2,6-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione;3-propan-2-yl-1H-pyrido[4,3-d]pyrimidine-2,4-dione is C=C1c2ccccc2NC(=O)N1C(C)C.C=C1c2cscc2NC(=O)N1C(C)C.C=C1c2sccc2NC(=O)N1C(C)C.CC(C)n1c(=O)[nH]c2ccncc2c1=O.CC(C)n1c(=O)[nH]c2cnccc2c1=O.CC(C)n1c(=O)[nH]c2nc[nH]c2c1=O.
What is the InChIKey of 4-methylidene-3-propan-2-yl-1H-quinazolin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,2-d]pyrimidin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,4-d]pyrimidin-2-one;1-propan-2-yl-3,7-dihydropurine-2,6-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione;3-propan-2-yl-1H-pyrido[4,3-d]pyrimidine-2,4-dione?
The InChIKey is AFAIZLIYQVNKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O.2C10H11N3O2.2C10H12N2OS.C8H10N4O2/c1-8(2)14-9(3)10-6-4-5-7-11(10)13-12(14)15;1-6(2)13-9(14)7-5-11-4-3-8(7)12-10(13)15;1-6(2)13-9(14)7-3-4-11-5-8(7)12-10(13)15;1-6(2)12-7(3)8-4-14-5-9(8)11-10(12)13;1-6(2)12-7(3)9-8(4-5-14-9)11-10(12)13;1-4(2)12-7(13)5-6(10-3-9-5)11-8(12)14/h4-8H,3H2,1-2H3,(H,13,15);2*3-6H,1-2H3,(H,12,15);2*4-6H,3H2,1-2H3,(H,11,13);3-4H,1-2H3,(H,9,10)(H,11,14).
What are the key properties of 4-methylidene-3-propan-2-yl-1H-quinazolin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,2-d]pyrimidin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,4-d]pyrimidin-2-one;1-propan-2-yl-3,7-dihydropurine-2,6-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione;3-propan-2-yl-1H-pyrido[4,3-d]pyrimidine-2,4-dione?
4-methylidene-3-propan-2-yl-1H-quinazolin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,2-d]pyrimidin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,4-d]pyrimidin-2-one;1-propan-2-yl-3,7-dihydropurine-2,6-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione;3-propan-2-yl-1H-pyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 1223.46 g/mol, XLogP of 10.19, 6 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-3-propan-2-yl-1H-quinazolin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,2-d]pyrimidin-2-one;4-methylidene-3-propan-2-yl-1H-thieno[3,4-d]pyrimidin-2-one;1-propan-2-yl-3,7-dihydropurine-2,6-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione;3-propan-2-yl-1H-pyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 157094298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157094298 — identifiers, structure, computed properties (public domain)
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