5-butyl-2-methoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C12H14N2O4 — CID 57402397

IUPAC5-butyl-2-methoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCc1cc(=O)oc2nc(OC)[nH]c(=O)c12
InChIInChI=1S/C12H14N2O4/c1-3-4-5-7-6-8(15)18-11-9(7)10(16)13-12(14-11)17-2/h6H,3-5H2,1-2H3,(H,13,14,16)
InChIKeyCESHJZNYFBMAIA-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.23
Rot. Bonds4

About 5-butyl-2-methoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-butyl-2-methoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 57402397) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 5-butyl-2-methoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-butyl-2-methoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID57402397
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name5-butyl-2-methoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCc1cc(=O)oc2nc(OC)[nH]c(=O)c12
InChIInChI=1S/C12H14N2O4/c1-3-4-5-7-6-8(15)18-11-9(7)10(16)13-12(14-11)17-2/h6H,3-5H2,1-2H3,(H,13,14,16)
InChIKeyCESHJZNYFBMAIA-UHFFFAOYSA-N
XLogP1.23
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-methoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-butyl-2-methoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 57402397) is 5-butyl-2-methoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-butyl-2-methoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-butyl-2-methoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCCCc1cc(=O)oc2nc(OC)[nH]c(=O)c12.
What is the InChIKey of 5-butyl-2-methoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is CESHJZNYFBMAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-3-4-5-7-6-8(15)18-11-9(7)10(16)13-12(14-11)17-2/h6H,3-5H2,1-2H3,(H,13,14,16).
What are the key properties of 5-butyl-2-methoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-butyl-2-methoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 250.25 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-methoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 57402397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).