(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate

C22H17FN2O5 — CID 45351998

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
SMILESCc1ccc2nc(COC(=O)c3ccc(COc4ccc(F)cc4)o3)cc(=O)n2c1
InChIInChI=1S/C22H17FN2O5/c1-14-2-9-20-24-16(10-21(26)25(20)11-14)12-29-22(27)19-8-7-18(30-19)13-28-17-5-3-15(23)4-6-17/h2-11H,12-13H2,1H3
InChIKeyNMPZUNAQQBYYRY-UHFFFAOYSA-N
MW408.39 g/mol
LogP3.67
Rot. Bonds6

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate (PubChem CID 45351998) has the molecular formula C22H17FN2O5 and a molecular weight of 408.39 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
PubChem CID45351998
Molecular FormulaC22H17FN2O5
Molecular Weight408.39 g/mol
Exact Mass408.11
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
SMILESCc1ccc2nc(COC(=O)c3ccc(COc4ccc(F)cc4)o3)cc(=O)n2c1
InChIInChI=1S/C22H17FN2O5/c1-14-2-9-20-24-16(10-21(26)25(20)11-14)12-29-22(27)19-8-7-18(30-19)13-28-17-5-3-15(23)4-6-17/h2-11H,12-13H2,1H3
InChIKeyNMPZUNAQQBYYRY-UHFFFAOYSA-N
XLogP3.67
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate (CID 45351998) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate is Cc1ccc2nc(COC(=O)c3ccc(COc4ccc(F)cc4)o3)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The InChIKey is NMPZUNAQQBYYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O5/c1-14-2-9-20-24-16(10-21(26)25(20)11-14)12-29-22(27)19-8-7-18(30-19)13-28-17-5-3-15(23)4-6-17/h2-11H,12-13H2,1H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate has a molecular weight of 408.39 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 45351998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).