2-(1-fluoroethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C22H17FN2O3 — CID 58187528

IUPAC2-(1-fluoroethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCC(F)c1nc2oc(=O)cc(Cc3cccc(-c4ccccc4)c3)c2c(=O)[nH]1
InChIInChI=1S/C22H17FN2O3/c1-13(23)20-24-21(27)19-17(12-18(26)28-22(19)25-20)11-14-6-5-9-16(10-14)15-7-3-2-4-8-15/h2-10,12-13H,11H2,1H3,(H,24,25,27)
InChIKeyKUUUQNUZBJEXOB-UHFFFAOYSA-N
MW376.39 g/mol
LogP4.16
Rot. Bonds4

About 2-(1-fluoroethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

2-(1-fluoroethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 58187528) has the molecular formula C22H17FN2O3 and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-(1-fluoroethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-(1-fluoroethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID58187528
Molecular FormulaC22H17FN2O3
Molecular Weight376.39 g/mol
Exact Mass376.12
IUPAC Name2-(1-fluoroethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCC(F)c1nc2oc(=O)cc(Cc3cccc(-c4ccccc4)c3)c2c(=O)[nH]1
InChIInChI=1S/C22H17FN2O3/c1-13(23)20-24-21(27)19-17(12-18(26)28-22(19)25-20)11-14-6-5-9-16(10-14)15-7-3-2-4-8-15/h2-10,12-13H,11H2,1H3,(H,24,25,27)
InChIKeyKUUUQNUZBJEXOB-UHFFFAOYSA-N
XLogP4.16
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoroethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-(1-fluoroethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 58187528) is 2-(1-fluoroethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-(1-fluoroethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-(1-fluoroethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CC(F)c1nc2oc(=O)cc(Cc3cccc(-c4ccccc4)c3)c2c(=O)[nH]1.
What is the InChIKey of 2-(1-fluoroethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is KUUUQNUZBJEXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3/c1-13(23)20-24-21(27)19-17(12-18(26)28-22(19)25-20)11-14-6-5-9-16(10-14)15-7-3-2-4-8-15/h2-10,12-13H,11H2,1H3,(H,24,25,27).
What are the key properties of 2-(1-fluoroethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-(1-fluoroethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 376.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoroethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 58187528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).