2-(3-chloro-2-methylanilino)-5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one

C20H17ClF3N3O3 — CID 134290377

IUPAC2-(3-chloro-2-methylanilino)-5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2cccc(OC(F)(F)F)c2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C20H17ClF3N3O3/c1-12-15(21)7-4-8-16(12)25-19-26-18(28)17(29-2)11-27(19)10-13-5-3-6-14(9-13)30-20(22,23)24/h3-9,11H,10H2,1-2H3,(H,25,26,28)
InChIKeyJFPDPRXAADPDOB-UHFFFAOYSA-N
MW439.82 g/mol
LogP4.90
Rot. Bonds6

About 2-(3-chloro-2-methylanilino)-5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one

2-(3-chloro-2-methylanilino)-5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one (PubChem CID 134290377) has the molecular formula C20H17ClF3N3O3 and a molecular weight of 439.82 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one
PubChem CID134290377
Molecular FormulaC20H17ClF3N3O3
Molecular Weight439.82 g/mol
Exact Mass439.09
IUPAC Name2-(3-chloro-2-methylanilino)-5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2cccc(OC(F)(F)F)c2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C20H17ClF3N3O3/c1-12-15(21)7-4-8-16(12)25-19-26-18(28)17(29-2)11-27(19)10-13-5-3-6-14(9-13)30-20(22,23)24/h3-9,11H,10H2,1-2H3,(H,25,26,28)
InChIKeyJFPDPRXAADPDOB-UHFFFAOYSA-N
XLogP4.90
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.82
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one (CID 134290377) is 2-(3-chloro-2-methylanilino)-5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one is COc1cn(Cc2cccc(OC(F)(F)F)c2)c(Nc2cccc(Cl)c2C)nc1=O.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one?
The InChIKey is JFPDPRXAADPDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3/c1-12-15(21)7-4-8-16(12)25-19-26-18(28)17(29-2)11-27(19)10-13-5-3-6-14(9-13)30-20(22,23)24/h3-9,11H,10H2,1-2H3,(H,25,26,28).
What are the key properties of 2-(3-chloro-2-methylanilino)-5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one?
2-(3-chloro-2-methylanilino)-5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one has a molecular weight of 439.82 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 134290377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).