2-[(4-tert-butylphenyl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1H-pyrimidin-6-one

C22H22F2N2O2 — CID 172817814

IUPAC2-[(4-tert-butylphenyl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ccc(Cc2nc(OCc3ccc(F)cc3F)cc(=O)[nH]2)cc1
InChIInChI=1S/C22H22F2N2O2/c1-22(2,3)16-7-4-14(5-8-16)10-19-25-20(27)12-21(26-19)28-13-15-6-9-17(23)11-18(15)24/h4-9,11-12H,10,13H2,1-3H3,(H,25,26,27)
InChIKeyTURAGPKJRMKWEF-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.52
Rot. Bonds5

About 2-[(4-tert-butylphenyl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1H-pyrimidin-6-one

2-[(4-tert-butylphenyl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1H-pyrimidin-6-one (PubChem CID 172817814) has the molecular formula C22H22F2N2O2 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1H-pyrimidin-6-one
PubChem CID172817814
Molecular FormulaC22H22F2N2O2
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name2-[(4-tert-butylphenyl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ccc(Cc2nc(OCc3ccc(F)cc3F)cc(=O)[nH]2)cc1
InChIInChI=1S/C22H22F2N2O2/c1-22(2,3)16-7-4-14(5-8-16)10-19-25-20(27)12-21(26-19)28-13-15-6-9-17(23)11-18(15)24/h4-9,11-12H,10,13H2,1-3H3,(H,25,26,27)
InChIKeyTURAGPKJRMKWEF-UHFFFAOYSA-N
XLogP4.52
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyclopentyl-2-[(2,4-difluorophenyl)methyl]-1H-pyrimidin-6-one
CID 136729559
5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-1H-pyrimidin-6-one
CID 141127812
methyl 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoate
CID 21090204
2,4-difluoro-1-[(4-fluorophenoxy)methyl]benzene
CID 64765828
2-[(4-fluorophenyl)methyl]-1H-pyrimidin-6-one
CID 43654591
2-ethyl-4-(2-fluorophenoxy)-1H-pyrimidin-6-one
CID 103241071
N-(2,5-difluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834413
3-cyclopropyl-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfonylpyrimidin-4-one
CID 69352427
[2-[(2,4-difluorophenyl)methoxy]-4-pyridinyl]methanamine
CID 171787074
2-[(2,4-difluorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478204
5-(2-chloro-2-nitrosoethyl)-2-[(2,4-difluorophenyl)methoxy]pyridine
CID 91373344
2-[2-[(4-tert-butylphenyl)methyl]-1H-imidazol-5-yl]ethanamine
CID 95465188

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1H-pyrimidin-6-one (CID 172817814) is 2-[(4-tert-butylphenyl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1H-pyrimidin-6-one is CC(C)(C)c1ccc(Cc2nc(OCc3ccc(F)cc3F)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1H-pyrimidin-6-one?
The InChIKey is TURAGPKJRMKWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O2/c1-22(2,3)16-7-4-14(5-8-16)10-19-25-20(27)12-21(26-19)28-13-15-6-9-17(23)11-18(15)24/h4-9,11-12H,10,13H2,1-3H3,(H,25,26,27).
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1H-pyrimidin-6-one?
2-[(4-tert-butylphenyl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1H-pyrimidin-6-one has a molecular weight of 384.43 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 172817814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).