5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C16H10Cl2F3N3O2 — CID 161360193

IUPAC5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC1=CN=C(c2nc(C(F)(F)F)c(Oc3ccc(Cl)c(Cl)c3)c(=O)[nH]2)C1
InChIInChI=1S/C16H10Cl2F3N3O2/c1-7-4-11(22-6-7)14-23-13(16(19,20)21)12(15(25)24-14)26-8-2-3-9(17)10(18)5-8/h2-3,5-6H,4H2,1H3,(H,23,24,25)
InChIKeyVPBKUBCJRCRPAX-UHFFFAOYSA-N
MW404.18 g/mol
LogP4.98
Rot. Bonds3

About 5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 161360193) has the molecular formula C16H10Cl2F3N3O2 and a molecular weight of 404.18 g/mol. Its IUPAC name is 5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID161360193
Molecular FormulaC16H10Cl2F3N3O2
Molecular Weight404.18 g/mol
Exact Mass403.01
IUPAC Name5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC1=CN=C(c2nc(C(F)(F)F)c(Oc3ccc(Cl)c(Cl)c3)c(=O)[nH]2)C1
InChIInChI=1S/C16H10Cl2F3N3O2/c1-7-4-11(22-6-7)14-23-13(16(19,20)21)12(15(25)24-14)26-8-2-3-9(17)10(18)5-8/h2-3,5-6H,4H2,1H3,(H,23,24,25)
InChIKeyVPBKUBCJRCRPAX-UHFFFAOYSA-N
XLogP4.98
TPSA67.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.18
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046924
5-(3,4-dichlorophenoxy)-2-(4-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046786
5-(3,4-dichlorophenoxy)-2-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046796
5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 160710329
5-(3,4-dichlorophenoxy)-2-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 162595459
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046938
2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046741
5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137045631
2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046875
5-(4-chloro-3-methylphenoxy)-2-(5-cyclohexa-1,3-dien-1-yl-1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 144805823
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046799
2-methyl-5-(3-methylphenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137254828

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 161360193) is 5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is CC1=CN=C(c2nc(C(F)(F)F)c(Oc3ccc(Cl)c(Cl)c3)c(=O)[nH]2)C1.
What is the InChIKey of 5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is VPBKUBCJRCRPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3N3O2/c1-7-4-11(22-6-7)14-23-13(16(19,20)21)12(15(25)24-14)26-8-2-3-9(17)10(18)5-8/h2-3,5-6H,4H2,1H3,(H,23,24,25).
What are the key properties of 5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 404.18 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 161360193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).