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

C12H12F2N2O3 — CID 24955288

IUPAC5-butyl-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCc1cc(=O)oc2nc(C(F)F)[nH]c(=O)c12
InChIInChI=1S/C12H12F2N2O3/c1-2-3-4-6-5-7(17)19-12-8(6)11(18)15-10(16-12)9(13)14/h5,9H,2-4H2,1H3,(H,15,16,18)
InChIKeyYYCZNFQDNBAXBU-UHFFFAOYSA-N
MW270.23 g/mol
LogP2.16
Rot. Bonds4

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

5-butyl-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 24955288) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.23 g/mol. Its IUPAC name is 5-butyl-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-butyl-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID24955288
Molecular FormulaC12H12F2N2O3
Molecular Weight270.23 g/mol
Exact Mass270.08
IUPAC Name5-butyl-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCc1cc(=O)oc2nc(C(F)F)[nH]c(=O)c12
InChIInChI=1S/C12H12F2N2O3/c1-2-3-4-6-5-7(17)19-12-8(6)11(18)15-10(16-12)9(13)14/h5,9H,2-4H2,1H3,(H,15,16,18)
InChIKeyYYCZNFQDNBAXBU-UHFFFAOYSA-N
XLogP2.16
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
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-butyl-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-butyl-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 24955288) is 5-butyl-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-butyl-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-butyl-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCCCc1cc(=O)oc2nc(C(F)F)[nH]c(=O)c12.
What is the InChIKey of 5-butyl-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is YYCZNFQDNBAXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c1-2-3-4-6-5-7(17)19-12-8(6)11(18)15-10(16-12)9(13)14/h5,9H,2-4H2,1H3,(H,15,16,18).
What are the key properties of 5-butyl-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-butyl-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 270.23 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 24955288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).