2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C16H8ClF6N5O2 — CID 137046741

IUPAC2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESNc1ncc(-c2nc(C(F)(F)F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(=O)[nH]2)cn1
InChIInChI=1S/C16H8ClF6N5O2/c17-9-2-1-7(3-8(9)15(18,19)20)30-10-11(16(21,22)23)27-12(28-13(10)29)6-4-25-14(24)26-5-6/h1-5H,(H2,24,25,26)(H,27,28,29)
InChIKeyQEXWYXRZHMRIIM-UHFFFAOYSA-N
MW451.71 g/mol
LogP4.29
Rot. Bonds3

About 2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137046741) has the molecular formula C16H8ClF6N5O2 and a molecular weight of 451.71 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137046741
Molecular FormulaC16H8ClF6N5O2
Molecular Weight451.71 g/mol
Exact Mass451.03
IUPAC Name2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESNc1ncc(-c2nc(C(F)(F)F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(=O)[nH]2)cn1
InChIInChI=1S/C16H8ClF6N5O2/c17-9-2-1-7(3-8(9)15(18,19)20)30-10-11(16(21,22)23)27-12(28-13(10)29)6-4-25-14(24)26-5-6/h1-5H,(H2,24,25,26)(H,27,28,29)
InChIKeyQEXWYXRZHMRIIM-UHFFFAOYSA-N
XLogP4.29
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.71
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046938
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046924
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1,3-oxazol-5-yl)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 137167324
5-(3,4-dichlorophenoxy)-2-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046796
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046799
2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046875
5-(3,4-dichlorophenoxy)-2-(4-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046786
5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 160710329
5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 161360193
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 137167300
5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(1,1-difluoroethyl)-N'-hydroxy-6-oxo-1H-pyrimidine-2-carboximidamide
CID 147174711
5-(3,4-dichlorophenoxy)-2-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 162595459

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137046741) is 2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one is Nc1ncc(-c2nc(C(F)(F)F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(=O)[nH]2)cn1.
What is the InChIKey of 2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is QEXWYXRZHMRIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF6N5O2/c17-9-2-1-7(3-8(9)15(18,19)20)30-10-11(16(21,22)23)27-12(28-13(10)29)6-4-25-14(24)26-5-6/h1-5H,(H2,24,25,26)(H,27,28,29).
What are the key properties of 2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 451.71 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137046741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).