2-methoxy-5-(3-methylbutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C13H16N2O4 — CID 57393656

IUPAC2-methoxy-5-(3-methylbutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCOc1nc2oc(=O)cc(CCC(C)C)c2c(=O)[nH]1
InChIInChI=1S/C13H16N2O4/c1-7(2)4-5-8-6-9(16)19-12-10(8)11(17)14-13(15-12)18-3/h6-7H,4-5H2,1-3H3,(H,14,15,17)
InChIKeyIXEQHFKLZUBGOE-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.47
Rot. Bonds4

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

2-methoxy-5-(3-methylbutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 57393656) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-methoxy-5-(3-methylbutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-methoxy-5-(3-methylbutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID57393656
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-methoxy-5-(3-methylbutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCOc1nc2oc(=O)cc(CCC(C)C)c2c(=O)[nH]1
InChIInChI=1S/C13H16N2O4/c1-7(2)4-5-8-6-9(16)19-12-10(8)11(17)14-13(15-12)18-3/h6-7H,4-5H2,1-3H3,(H,14,15,17)
InChIKeyIXEQHFKLZUBGOE-UHFFFAOYSA-N
XLogP1.47
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(3-methylbutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-methoxy-5-(3-methylbutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 57393656) is 2-methoxy-5-(3-methylbutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-methoxy-5-(3-methylbutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-methoxy-5-(3-methylbutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is COc1nc2oc(=O)cc(CCC(C)C)c2c(=O)[nH]1.
What is the InChIKey of 2-methoxy-5-(3-methylbutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is IXEQHFKLZUBGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-7(2)4-5-8-6-9(16)19-12-10(8)11(17)14-13(15-12)18-3/h6-7H,4-5H2,1-3H3,(H,14,15,17).
What are the key properties of 2-methoxy-5-(3-methylbutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-methoxy-5-(3-methylbutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 264.28 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(3-methylbutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 57393656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).