2-[2-[4-(4-fluorophenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one

C23H21FN4O3 — CID 67776749

IUPAC2-[2-[4-(4-fluorophenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
SMILESCn1cc(Cc2cnc(OCCc3ccc(Oc4ccc(F)cc4)cc3)[nH]c2=O)cn1
InChIInChI=1S/C23H21FN4O3/c1-28-15-17(13-26-28)12-18-14-25-23(27-22(18)29)30-11-10-16-2-6-20(7-3-16)31-21-8-4-19(24)5-9-21/h2-9,13-15H,10-12H2,1H3,(H,25,27,29)
InChIKeyIQCSURWZSNKKBH-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.65
Rot. Bonds8

About 2-[2-[4-(4-fluorophenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one

2-[2-[4-(4-fluorophenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 67776749) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
PubChem CID67776749
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name2-[2-[4-(4-fluorophenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
SMILESCn1cc(Cc2cnc(OCCc3ccc(Oc4ccc(F)cc4)cc3)[nH]c2=O)cn1
InChIInChI=1S/C23H21FN4O3/c1-28-15-17(13-26-28)12-18-14-25-23(27-22(18)29)30-11-10-16-2-6-20(7-3-16)31-21-8-4-19(24)5-9-21/h2-9,13-15H,10-12H2,1H3,(H,25,27,29)
InChIKeyIQCSURWZSNKKBH-UHFFFAOYSA-N
XLogP3.65
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[4-(4-fluorophenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one (CID 67776749) is 2-[2-[4-(4-fluorophenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[4-(4-fluorophenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[4-(4-fluorophenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one is Cn1cc(Cc2cnc(OCCc3ccc(Oc4ccc(F)cc4)cc3)[nH]c2=O)cn1.
What is the InChIKey of 2-[2-[4-(4-fluorophenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is IQCSURWZSNKKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-28-15-17(13-26-28)12-18-14-25-23(27-22(18)29)30-11-10-16-2-6-20(7-3-16)31-21-8-4-19(24)5-9-21/h2-9,13-15H,10-12H2,1H3,(H,25,27,29).
What are the key properties of 2-[2-[4-(4-fluorophenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
2-[2-[4-(4-fluorophenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 420.44 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 67776749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).