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

C23H21FN4O2 — CID 67776006

IUPAC2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
SMILESCn1cc(Cc2cnc(CCc3ccc(Oc4ccc(F)cc4)cc3)[nH]c2=O)cn1
InChIInChI=1S/C23H21FN4O2/c1-28-15-17(13-26-28)12-18-14-25-22(27-23(18)29)11-4-16-2-7-20(8-3-16)30-21-9-5-19(24)6-10-21/h2-3,5-10,13-15H,4,11-12H2,1H3,(H,25,27,29)
InChIKeyNPCJDNLBACZPKW-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.81
Rot. Bonds7

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

2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 67776006) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
PubChem CID67776006
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
SMILESCn1cc(Cc2cnc(CCc3ccc(Oc4ccc(F)cc4)cc3)[nH]c2=O)cn1
InChIInChI=1S/C23H21FN4O2/c1-28-15-17(13-26-28)12-18-14-25-22(27-23(18)29)11-4-16-2-7-20(8-3-16)30-21-9-5-19(24)6-10-21/h2-3,5-10,13-15H,4,11-12H2,1H3,(H,25,27,29)
InChIKeyNPCJDNLBACZPKW-UHFFFAOYSA-N
XLogP3.81
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one (CID 67776006) is 2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one is Cn1cc(Cc2cnc(CCc3ccc(Oc4ccc(F)cc4)cc3)[nH]c2=O)cn1.
What is the InChIKey of 2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is NPCJDNLBACZPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-28-15-17(13-26-28)12-18-14-25-22(27-23(18)29)11-4-16-2-7-20(8-3-16)30-21-9-5-19(24)6-10-21/h2-3,5-10,13-15H,4,11-12H2,1H3,(H,25,27,29).
What are the key properties of 2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 404.45 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenoxy)phenyl]ethyl]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 67776006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).