5-but-3-ynyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione;6-hydroxy-1H-pyrimidine-2,4-dione;methyl 3-oxohept-6-ynoate;5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

C40H34N6O14 — CID 162241667

IUPAC5-but-3-ynyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione;6-hydroxy-1H-pyrimidine-2,4-dione;methyl 3-oxohept-6-ynoate;5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESC#CCCC(=O)CC(=O)OC.C#CCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12.O=c1[nH]c(=O)c2c(CCC#Cc3ccccc3)cc(=O)oc2[nH]1.O=c1cc(O)[nH]c(=O)[nH]1
InChIInChI=1S/C17H12N2O4.C11H8N2O4.C8H10O3.C4H4N2O3/c20-13-10-12(9-5-4-8-11-6-2-1-3-7-11)14-15(21)18-17(22)19-16(14)23-13;1-2-3-4-6-5-7(14)17-10-8(6)9(15)12-11(16)13-10;1-3-4-5-7(9)6-8(10)11-2;7-2-1-3(8)6-4(9)5-2/h1-3,6-7,10H,5,9H2,(H2,18,19,21,22);1,5H,3-4H2,(H2,12,13,15,16);1H,4-6H2,2H3;1H,(H3,5,6,7,8,9)
InChIKeyZWUBUDQXNMKBAB-UHFFFAOYSA-N
MW822.74 g/mol
LogP0.19
Rot. Bonds8

About 5-but-3-ynyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione;6-hydroxy-1H-pyrimidine-2,4-dione;methyl 3-oxohept-6-ynoate;5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

5-but-3-ynyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione;6-hydroxy-1H-pyrimidine-2,4-dione;methyl 3-oxohept-6-ynoate;5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 162241667) has the molecular formula C40H34N6O14 and a molecular weight of 822.74 g/mol. Its IUPAC name is 5-but-3-ynyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione;6-hydroxy-1H-pyrimidine-2,4-dione;methyl 3-oxohept-6-ynoate;5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-but-3-ynyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione;6-hydroxy-1H-pyrimidine-2,4-dione;methyl 3-oxohept-6-ynoate;5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
PubChem CID162241667
Molecular FormulaC40H34N6O14
Molecular Weight822.74 g/mol
Exact Mass822.21
IUPAC Name5-but-3-ynyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione;6-hydroxy-1H-pyrimidine-2,4-dione;methyl 3-oxohept-6-ynoate;5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESC#CCCC(=O)CC(=O)OC.C#CCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12.O=c1[nH]c(=O)c2c(CCC#Cc3ccccc3)cc(=O)oc2[nH]1.O=c1cc(O)[nH]c(=O)[nH]1
InChIInChI=1S/C17H12N2O4.C11H8N2O4.C8H10O3.C4H4N2O3/c20-13-10-12(9-5-4-8-11-6-2-1-3-7-11)14-15(21)18-17(22)19-16(14)23-13;1-2-3-4-6-5-7(14)17-10-8(6)9(15)12-11(16)13-10;1-3-4-5-7(9)6-8(10)11-2;7-2-1-3(8)6-4(9)5-2/h1-3,6-7,10H,5,9H2,(H2,18,19,21,22);1,5H,3-4H2,(H2,12,13,15,16);1H,4-6H2,2H3;1H,(H3,5,6,7,8,9)
InChIKeyZWUBUDQXNMKBAB-UHFFFAOYSA-N
XLogP0.19
TPSA321.18 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.74
LogP ≤ 50.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-but-3-ynyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione;6-hydroxy-1H-pyrimidine-2,4-dione;methyl 3-oxohept-6-ynoate;5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione with MolForge

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Related Compounds

5-but-3-ynyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione;5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 159450744
4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-hydroxy-3H-pyridine-2,6-dione;methyl 3-oxohept-6-ynoate;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 159561054

Frequently Asked Questions

What is the IUPAC name of 5-but-3-ynyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione;6-hydroxy-1H-pyrimidine-2,4-dione;methyl 3-oxohept-6-ynoate;5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-but-3-ynyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione;6-hydroxy-1H-pyrimidine-2,4-dione;methyl 3-oxohept-6-ynoate;5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (CID 162241667) is 5-but-3-ynyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione;6-hydroxy-1H-pyrimidine-2,4-dione;methyl 3-oxohept-6-ynoate;5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-but-3-ynyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione;6-hydroxy-1H-pyrimidine-2,4-dione;methyl 3-oxohept-6-ynoate;5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-but-3-ynyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione;6-hydroxy-1H-pyrimidine-2,4-dione;methyl 3-oxohept-6-ynoate;5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is C#CCCC(=O)CC(=O)OC.C#CCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12.O=c1[nH]c(=O)c2c(CCC#Cc3ccccc3)cc(=O)oc2[nH]1.O=c1cc(O)[nH]c(=O)[nH]1.
What is the InChIKey of 5-but-3-ynyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione;6-hydroxy-1H-pyrimidine-2,4-dione;methyl 3-oxohept-6-ynoate;5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is ZWUBUDQXNMKBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4.C11H8N2O4.C8H10O3.C4H4N2O3/c20-13-10-12(9-5-4-8-11-6-2-1-3-7-11)14-15(21)18-17(22)19-16(14)23-13;1-2-3-4-6-5-7(14)17-10-8(6)9(15)12-11(16)13-10;1-3-4-5-7(9)6-8(10)11-2;7-2-1-3(8)6-4(9)5-2/h1-3,6-7,10H,5,9H2,(H2,18,19,21,22);1,5H,3-4H2,(H2,12,13,15,16);1H,4-6H2,2H3;1H,(H3,5,6,7,8,9).
What are the key properties of 5-but-3-ynyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione;6-hydroxy-1H-pyrimidine-2,4-dione;methyl 3-oxohept-6-ynoate;5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
5-but-3-ynyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione;6-hydroxy-1H-pyrimidine-2,4-dione;methyl 3-oxohept-6-ynoate;5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 822.74 g/mol, XLogP of 0.19, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-ynyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione;6-hydroxy-1H-pyrimidine-2,4-dione;methyl 3-oxohept-6-ynoate;5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 162241667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).