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

C14H16F2N2O3 — CID 24955642

IUPAC2-(difluoromethyl)-5-hexyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCCCc1cc(=O)oc2nc(C(F)F)[nH]c(=O)c12
InChIInChI=1S/C14H16F2N2O3/c1-2-3-4-5-6-8-7-9(19)21-14-10(8)13(20)17-12(18-14)11(15)16/h7,11H,2-6H2,1H3,(H,17,18,20)
InChIKeyYSTFVIHLSZZNCD-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.94
Rot. Bonds6

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

2-(difluoromethyl)-5-hexyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 24955642) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-hexyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-(difluoromethyl)-5-hexyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID24955642
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name2-(difluoromethyl)-5-hexyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCCCc1cc(=O)oc2nc(C(F)F)[nH]c(=O)c12
InChIInChI=1S/C14H16F2N2O3/c1-2-3-4-5-6-8-7-9(19)21-14-10(8)13(20)17-12(18-14)11(15)16/h7,11H,2-6H2,1H3,(H,17,18,20)
InChIKeyYSTFVIHLSZZNCD-UHFFFAOYSA-N
XLogP2.94
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-hexyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-(difluoromethyl)-5-hexyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 24955642) is 2-(difluoromethyl)-5-hexyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-(difluoromethyl)-5-hexyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-(difluoromethyl)-5-hexyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCCCCCc1cc(=O)oc2nc(C(F)F)[nH]c(=O)c12.
What is the InChIKey of 2-(difluoromethyl)-5-hexyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is YSTFVIHLSZZNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-2-3-4-5-6-8-7-9(19)21-14-10(8)13(20)17-12(18-14)11(15)16/h7,11H,2-6H2,1H3,(H,17,18,20).
What are the key properties of 2-(difluoromethyl)-5-hexyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-(difluoromethyl)-5-hexyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 298.29 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-hexyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 24955642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).