2-[2-[4-(3-fluoro-4-methylphenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one

C24H23FN4O3 — CID 67775153

IUPAC2-[2-[4-(3-fluoro-4-methylphenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Oc2ccc(CCOc3ncc(Cc4cnn(C)c4)c(=O)[nH]3)cc2)cc1F
InChIInChI=1S/C24H23FN4O3/c1-16-3-6-21(12-22(16)25)32-20-7-4-17(5-8-20)9-10-31-24-26-14-19(23(30)28-24)11-18-13-27-29(2)15-18/h3-8,12-15H,9-11H2,1-2H3,(H,26,28,30)
InChIKeySMTNRZCCIMFCEY-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.96
Rot. Bonds8

About 2-[2-[4-(3-fluoro-4-methylphenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one

2-[2-[4-(3-fluoro-4-methylphenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 67775153) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-[2-[4-(3-fluoro-4-methylphenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[4-(3-fluoro-4-methylphenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
PubChem CID67775153
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Name2-[2-[4-(3-fluoro-4-methylphenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Oc2ccc(CCOc3ncc(Cc4cnn(C)c4)c(=O)[nH]3)cc2)cc1F
InChIInChI=1S/C24H23FN4O3/c1-16-3-6-21(12-22(16)25)32-20-7-4-17(5-8-20)9-10-31-24-26-14-19(23(30)28-24)11-18-13-27-29(2)15-18/h3-8,12-15H,9-11H2,1-2H3,(H,26,28,30)
InChIKeySMTNRZCCIMFCEY-UHFFFAOYSA-N
XLogP3.96
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-fluoro-4-methylphenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[4-(3-fluoro-4-methylphenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one (CID 67775153) is 2-[2-[4-(3-fluoro-4-methylphenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[4-(3-fluoro-4-methylphenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[4-(3-fluoro-4-methylphenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one is Cc1ccc(Oc2ccc(CCOc3ncc(Cc4cnn(C)c4)c(=O)[nH]3)cc2)cc1F.
What is the InChIKey of 2-[2-[4-(3-fluoro-4-methylphenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is SMTNRZCCIMFCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-16-3-6-21(12-22(16)25)32-20-7-4-17(5-8-20)9-10-31-24-26-14-19(23(30)28-24)11-18-13-27-29(2)15-18/h3-8,12-15H,9-11H2,1-2H3,(H,26,28,30).
What are the key properties of 2-[2-[4-(3-fluoro-4-methylphenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
2-[2-[4-(3-fluoro-4-methylphenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 434.47 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-fluoro-4-methylphenoxy)phenyl]ethoxy]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 67775153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).