5-butyl-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

C18H15N3O4 — CID 59304626

IUPAC5-butyl-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILES[C-]#[N+]c1ccc(-c2c(CCCC)c3c(=O)[nH]c(=O)[nH]c3oc2=O)cc1
InChIInChI=1S/C18H15N3O4/c1-3-4-5-12-13(10-6-8-11(19-2)9-7-10)17(23)25-16-14(12)15(22)20-18(24)21-16/h6-9H,3-5H2,1H3,(H2,20,21,22,24)
InChIKeyVPAIBJPBLDGWJI-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.73
Rot. Bonds4

About 5-butyl-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

5-butyl-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 59304626) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 5-butyl-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-butyl-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
PubChem CID59304626
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name5-butyl-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILES[C-]#[N+]c1ccc(-c2c(CCCC)c3c(=O)[nH]c(=O)[nH]c3oc2=O)cc1
InChIInChI=1S/C18H15N3O4/c1-3-4-5-12-13(10-6-8-11(19-2)9-7-10)17(23)25-16-14(12)15(22)20-18(24)21-16/h6-9H,3-5H2,1H3,(H2,20,21,22,24)
InChIKeyVPAIBJPBLDGWJI-UHFFFAOYSA-N
XLogP2.73
TPSA100.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-butyl-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (CID 59304626) is 5-butyl-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-butyl-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-butyl-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is [C-]#[N+]c1ccc(-c2c(CCCC)c3c(=O)[nH]c(=O)[nH]c3oc2=O)cc1.
What is the InChIKey of 5-butyl-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is VPAIBJPBLDGWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-3-4-5-12-13(10-6-8-11(19-2)9-7-10)17(23)25-16-14(12)15(22)20-18(24)21-16/h6-9H,3-5H2,1H3,(H2,20,21,22,24).
What are the key properties of 5-butyl-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
5-butyl-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 337.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 59304626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).