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

C13H12F2N2O3 — CID 53317491

IUPAC5-(cyclobutylmethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(CC2CCC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIInChI=1S/C13H12F2N2O3/c14-10(15)11-16-12(19)9-7(4-6-2-1-3-6)5-8(18)20-13(9)17-11/h5-6,10H,1-4H2,(H,16,17,19)
InChIKeySPGWRQGMAGIRPX-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.16
Rot. Bonds3

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

5-(cyclobutylmethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 53317491) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 5-(cyclobutylmethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(cyclobutylmethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID53317491
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name5-(cyclobutylmethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(CC2CCC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIInChI=1S/C13H12F2N2O3/c14-10(15)11-16-12(19)9-7(4-6-2-1-3-6)5-8(18)20-13(9)17-11/h5-6,10H,1-4H2,(H,16,17,19)
InChIKeySPGWRQGMAGIRPX-UHFFFAOYSA-N
XLogP2.16
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutylmethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(cyclobutylmethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 53317491) is 5-(cyclobutylmethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(cyclobutylmethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(cyclobutylmethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is O=c1cc(CC2CCC2)c2c(=O)[nH]c(C(F)F)nc2o1.
What is the InChIKey of 5-(cyclobutylmethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is SPGWRQGMAGIRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c14-10(15)11-16-12(19)9-7(4-6-2-1-3-6)5-8(18)20-13(9)17-11/h5-6,10H,1-4H2,(H,16,17,19).
What are the key properties of 5-(cyclobutylmethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-(cyclobutylmethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 282.25 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutylmethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 53317491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).