methyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoate

C26H23FN4O3 — CID 54136262

IUPACmethyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoate
SMILESCOC(=O)CC(c1ccc(F)cc1)c1ccnc(Oc2ccc(CNc3ccccn3)cc2)n1
InChIInChI=1S/C26H23FN4O3/c1-33-25(32)16-22(19-7-9-20(27)10-8-19)23-13-15-29-26(31-23)34-21-11-5-18(6-12-21)17-30-24-4-2-3-14-28-24/h2-15,22H,16-17H2,1H3,(H,28,30)
InChIKeyNXXFFADIQCXHRD-UHFFFAOYSA-N
MW458.49 g/mol
LogP5.11
Rot. Bonds9

About methyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoate

methyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoate (PubChem CID 54136262) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoate
PubChem CID54136262
Molecular FormulaC26H23FN4O3
Molecular Weight458.49 g/mol
Exact Mass458.18
IUPAC Namemethyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoate
SMILESCOC(=O)CC(c1ccc(F)cc1)c1ccnc(Oc2ccc(CNc3ccccn3)cc2)n1
InChIInChI=1S/C26H23FN4O3/c1-33-25(32)16-22(19-7-9-20(27)10-8-19)23-13-15-29-26(31-23)34-21-11-5-18(6-12-21)17-30-24-4-2-3-14-28-24/h2-15,22H,16-17H2,1H3,(H,28,30)
InChIKeyNXXFFADIQCXHRD-UHFFFAOYSA-N
XLogP5.11
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoate (CID 54136262) is methyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoate is COC(=O)CC(c1ccc(F)cc1)c1ccnc(Oc2ccc(CNc3ccccn3)cc2)n1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoate?
The InChIKey is NXXFFADIQCXHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3/c1-33-25(32)16-22(19-7-9-20(27)10-8-19)23-13-15-29-26(31-23)34-21-11-5-18(6-12-21)17-30-24-4-2-3-14-28-24/h2-15,22H,16-17H2,1H3,(H,28,30).
What are the key properties of methyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoate?
methyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoate has a molecular weight of 458.49 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoate is sourced from PubChem (CID 54136262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).