5-(2-cyclopentylethyl)-2-[fluoro(iodo)methyl]-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one

C23H24FIN2O4 — CID 154558471

IUPAC5-(2-cyclopentylethyl)-2-[fluoro(iodo)methyl]-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one
SMILESCOc1ccc(COc2nc(C(F)I)nc3oc(=O)cc(CCC4CCCC4)c23)cc1
InChIInChI=1S/C23H24FIN2O4/c1-29-17-10-7-15(8-11-17)13-30-22-19-16(9-6-14-4-2-3-5-14)12-18(28)31-23(19)27-21(26-22)20(24)25/h7-8,10-12,14,20H,2-6,9,13H2,1H3
InChIKeyMNIQGNCSLJPNBJ-UHFFFAOYSA-N
MW538.36 g/mol
LogP5.70
Rot. Bonds8

About 5-(2-cyclopentylethyl)-2-[fluoro(iodo)methyl]-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one

5-(2-cyclopentylethyl)-2-[fluoro(iodo)methyl]-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one (PubChem CID 154558471) has the molecular formula C23H24FIN2O4 and a molecular weight of 538.36 g/mol. Its IUPAC name is 5-(2-cyclopentylethyl)-2-[fluoro(iodo)methyl]-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(2-cyclopentylethyl)-2-[fluoro(iodo)methyl]-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one
PubChem CID154558471
Molecular FormulaC23H24FIN2O4
Molecular Weight538.36 g/mol
Exact Mass538.08
IUPAC Name5-(2-cyclopentylethyl)-2-[fluoro(iodo)methyl]-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one
SMILESCOc1ccc(COc2nc(C(F)I)nc3oc(=O)cc(CCC4CCCC4)c23)cc1
InChIInChI=1S/C23H24FIN2O4/c1-29-17-10-7-15(8-11-17)13-30-22-19-16(9-6-14-4-2-3-5-14)12-18(28)31-23(19)27-21(26-22)20(24)25/h7-8,10-12,14,20H,2-6,9,13H2,1H3
InChIKeyMNIQGNCSLJPNBJ-UHFFFAOYSA-N
XLogP5.70
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.36
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopentylethyl)-2-[fluoro(iodo)methyl]-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one?
The IUPAC name of 5-(2-cyclopentylethyl)-2-[fluoro(iodo)methyl]-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one (CID 154558471) is 5-(2-cyclopentylethyl)-2-[fluoro(iodo)methyl]-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-(2-cyclopentylethyl)-2-[fluoro(iodo)methyl]-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one?
The canonical SMILES for 5-(2-cyclopentylethyl)-2-[fluoro(iodo)methyl]-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one is COc1ccc(COc2nc(C(F)I)nc3oc(=O)cc(CCC4CCCC4)c23)cc1.
What is the InChIKey of 5-(2-cyclopentylethyl)-2-[fluoro(iodo)methyl]-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one?
The InChIKey is MNIQGNCSLJPNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FIN2O4/c1-29-17-10-7-15(8-11-17)13-30-22-19-16(9-6-14-4-2-3-5-14)12-18(28)31-23(19)27-21(26-22)20(24)25/h7-8,10-12,14,20H,2-6,9,13H2,1H3.
What are the key properties of 5-(2-cyclopentylethyl)-2-[fluoro(iodo)methyl]-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one?
5-(2-cyclopentylethyl)-2-[fluoro(iodo)methyl]-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one has a molecular weight of 538.36 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopentylethyl)-2-[fluoro(iodo)methyl]-4-[(4-methoxyphenyl)methoxy]pyrano[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 154558471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).