6-butyl-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C13H15FN2O3 — CID 58187690

IUPAC6-butyl-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCc1cc2c(=O)[nH]c(C(C)F)nc2oc1=O
InChIInChI=1S/C13H15FN2O3/c1-3-4-5-8-6-9-11(17)15-10(7(2)14)16-12(9)19-13(8)18/h6-7H,3-5H2,1-2H3,(H,15,16,17)
InChIKeyOTVKQRZIWBHTCN-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.25
Rot. Bonds4

About 6-butyl-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione

6-butyl-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 58187690) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 6-butyl-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name6-butyl-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID58187690
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name6-butyl-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCc1cc2c(=O)[nH]c(C(C)F)nc2oc1=O
InChIInChI=1S/C13H15FN2O3/c1-3-4-5-8-6-9-11(17)15-10(7(2)14)16-12(9)19-13(8)18/h6-7H,3-5H2,1-2H3,(H,15,16,17)
InChIKeyOTVKQRZIWBHTCN-UHFFFAOYSA-N
XLogP2.25
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(difluoromethyl)-5-hexyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24955642
5-[3-(1-chlorocyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(1-propylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 123666649
5-[2-(2-ethylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 58187435
2-(1-fluoroethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 58187528
2-butylbenzo[f]chromen-3-one
CID 162410575
5-(4-ethylhexyl)-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-[3-(2-methoxyacetyl)-1,2-oxazol-5-yl]propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-pentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 123161653
3-butyl-6-fluorochromen-2-one
CID 162411608
5-(3-cyclopropyl-2-oxopropyl)-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 58187743
5-[2-(2-cyclopentylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[3-(2-cyclopentylcyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(2-propan-2-ylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 123986408
3-butyl-7-(propan-2-ylamino)chromen-2-one
CID 170712453
3-butyl-8-methylchromen-2-one
CID 162411292
2-(difluoromethyl)-5-[3-(2-propan-2-ylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 59343576

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 6-butyl-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 58187690) is 6-butyl-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 6-butyl-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 6-butyl-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCCCc1cc2c(=O)[nH]c(C(C)F)nc2oc1=O.
What is the InChIKey of 6-butyl-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is OTVKQRZIWBHTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-3-4-5-8-6-9-11(17)15-10(7(2)14)16-12(9)19-13(8)18/h6-7H,3-5H2,1-2H3,(H,15,16,17).
What are the key properties of 6-butyl-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
6-butyl-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 266.27 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 58187690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).