4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one

C21H18F4N4O3 — CID 149210702

IUPAC4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
SMILESCC(C)[C@@H](CC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C21H18F4N4O3/c1-11(2)13(12-4-5-17(14(22)8-12)32-21(23,24)25)9-16(30)15-10-18(31)29-20(28-15)19-26-6-3-7-27-19/h3-8,10-11,13H,9H2,1-2H3,(H,28,29,31)/t13-/m1/s1
InChIKeyXGNHVYSTEBZEBU-CYBMUJFWSA-N
MW450.39 g/mol
LogP4.28
Rot. Bonds7

About 4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one

4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one (PubChem CID 149210702) has the molecular formula C21H18F4N4O3 and a molecular weight of 450.39 g/mol. Its IUPAC name is 4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
PubChem CID149210702
Molecular FormulaC21H18F4N4O3
Molecular Weight450.39 g/mol
Exact Mass450.13
IUPAC Name4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
SMILESCC(C)[C@@H](CC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C21H18F4N4O3/c1-11(2)13(12-4-5-17(14(22)8-12)32-21(23,24)25)9-16(30)15-10-18(31)29-20(28-15)19-26-6-3-7-27-19/h3-8,10-11,13H,9H2,1-2H3,(H,28,29,31)/t13-/m1/s1
InChIKeyXGNHVYSTEBZEBU-CYBMUJFWSA-N
XLogP4.28
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one (CID 149210702) is 4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one is CC(C)[C@@H](CC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of 4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one?
The InChIKey is XGNHVYSTEBZEBU-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18F4N4O3/c1-11(2)13(12-4-5-17(14(22)8-12)32-21(23,24)25)9-16(30)15-10-18(31)29-20(28-15)19-26-6-3-7-27-19/h3-8,10-11,13H,9H2,1-2H3,(H,28,29,31)/t13-/m1/s1.
What are the key properties of 4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one?
4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one has a molecular weight of 450.39 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 149210702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).