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

C20H17N3O4 — CID 59304785

IUPAC5-(2-cyclobutylethyl)-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILES[C-]#[N+]c1ccc(-c2c(CCC3CCC3)c3c(=O)[nH]c(=O)[nH]c3oc2=O)cc1
InChIInChI=1S/C20H17N3O4/c1-21-13-8-6-12(7-9-13)15-14(10-5-11-3-2-4-11)16-17(24)22-20(26)23-18(16)27-19(15)25/h6-9,11H,2-5,10H2,(H2,22,23,24,26)
InChIKeyPPMQZQBLJUDKJP-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.12
Rot. Bonds4

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

5-(2-cyclobutylethyl)-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 59304785) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 5-(2-cyclobutylethyl)-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-(2-cyclobutylethyl)-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
PubChem CID59304785
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name5-(2-cyclobutylethyl)-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILES[C-]#[N+]c1ccc(-c2c(CCC3CCC3)c3c(=O)[nH]c(=O)[nH]c3oc2=O)cc1
InChIInChI=1S/C20H17N3O4/c1-21-13-8-6-12(7-9-13)15-14(10-5-11-3-2-4-11)16-17(24)22-20(26)23-18(16)27-19(15)25/h6-9,11H,2-5,10H2,(H2,22,23,24,26)
InChIKeyPPMQZQBLJUDKJP-UHFFFAOYSA-N
XLogP3.12
TPSA100.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.12
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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Related Compounds

5-(2-cyclobutylethyl)-6-(4-fluorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304656
4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile
CID 58317103
4-(2-cyclobutylethyl)-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317161
4-butyl-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317166
N-[4-[4-(2-cyclobutylethyl)-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-3-yl]phenyl]acetamide
CID 58317227
5-[(4-isocyanophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304600
N-[4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]phenyl]acetamide
CID 59304615
5-butyl-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304626
N-[4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)phenyl]acetamide
CID 59304650
5-butyl-6-phenyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304651
5-(2-cyclobutylethyl)-6-phenyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304688
N-[4-[3-amino-5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]phenyl]acetamide
CID 124128575

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclobutylethyl)-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-(2-cyclobutylethyl)-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (CID 59304785) is 5-(2-cyclobutylethyl)-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-(2-cyclobutylethyl)-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-(2-cyclobutylethyl)-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is [C-]#[N+]c1ccc(-c2c(CCC3CCC3)c3c(=O)[nH]c(=O)[nH]c3oc2=O)cc1.
What is the InChIKey of 5-(2-cyclobutylethyl)-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is PPMQZQBLJUDKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-21-13-8-6-12(7-9-13)15-14(10-5-11-3-2-4-11)16-17(24)22-20(26)23-18(16)27-19(15)25/h6-9,11H,2-5,10H2,(H2,22,23,24,26).
What are the key properties of 5-(2-cyclobutylethyl)-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
5-(2-cyclobutylethyl)-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 363.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclobutylethyl)-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 59304785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).