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

C13H14F2N2O3 — CID 24954204

IUPAC2-(difluoromethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCCc1cc(=O)oc2nc(C(F)F)[nH]c(=O)c12
InChIInChI=1S/C13H14F2N2O3/c1-2-3-4-5-7-6-8(18)20-13-9(7)12(19)16-11(17-13)10(14)15/h6,10H,2-5H2,1H3,(H,16,17,19)
InChIKeyNHAKVIYYEYMPDA-UHFFFAOYSA-N
MW284.26 g/mol
LogP2.55
Rot. Bonds5

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

2-(difluoromethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 24954204) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-(difluoromethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID24954204
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name2-(difluoromethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCCc1cc(=O)oc2nc(C(F)F)[nH]c(=O)c12
InChIInChI=1S/C13H14F2N2O3/c1-2-3-4-5-7-6-8(18)20-13-9(7)12(19)16-11(17-13)10(14)15/h6,10H,2-5H2,1H3,(H,16,17,19)
InChIKeyNHAKVIYYEYMPDA-UHFFFAOYSA-N
XLogP2.55
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.55
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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Related Compounds

5-(2-cyclobutylethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24954941
5-butyl-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24955288
5-(2-cyclopropylethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24955294
2-(difluoromethyl)-5-hexyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24955642
2-(difluoromethyl)-5-(3-(1-methylcyclopropyl)propyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24955646
4H-Pyrano[2,3-d]pyrimidine-4,7(3H)-dione, 5-(3-cyclopropylpropyl)-2-(difluoromethyl)-
CID 51346919
2-(difluoromethyl)-5-(2-(3-methylcyclobutyl)ethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 53317492
2-(difluoromethyl)-5-(3-(1-ethylcyclopropyl)propyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 53318746
2-(difluoromethyl)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 53318768
2-(difluoromethyl)-5-(3-(1-isopropylcyclopropyl)propyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 53324034
2-(difluoromethyl)-5-(3-(1-fluorocyclopropyl)propyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 53326591
5-(cyclobutylmethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 53317491

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-(difluoromethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 24954204) is 2-(difluoromethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-(difluoromethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-(difluoromethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCCCCc1cc(=O)oc2nc(C(F)F)[nH]c(=O)c12.
What is the InChIKey of 2-(difluoromethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is NHAKVIYYEYMPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c1-2-3-4-5-7-6-8(18)20-13-9(7)12(19)16-11(17-13)10(14)15/h6,10H,2-5H2,1H3,(H,16,17,19).
What are the key properties of 2-(difluoromethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-(difluoromethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 284.26 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 24954204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).