2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one

C20H19ClF3N3O2 — CID 134469254

IUPAC2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2cccc(C(F)(F)F)c2)c(NC2=C(C)C(Cl)=CCC2)nc1=O
InChIInChI=1S/C20H19ClF3N3O2/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)20(22,23)24/h3,5-7,9,11H,4,8,10H2,1-2H3,(H,25,26,28)
InChIKeyDCGHJQRNTPQEHB-UHFFFAOYSA-N
MW425.84 g/mol
LogP4.92
Rot. Bonds5

About 2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one

2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one (PubChem CID 134469254) has the molecular formula C20H19ClF3N3O2 and a molecular weight of 425.84 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
PubChem CID134469254
Molecular FormulaC20H19ClF3N3O2
Molecular Weight425.84 g/mol
Exact Mass425.11
IUPAC Name2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2cccc(C(F)(F)F)c2)c(NC2=C(C)C(Cl)=CCC2)nc1=O
InChIInChI=1S/C20H19ClF3N3O2/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)20(22,23)24/h3,5-7,9,11H,4,8,10H2,1-2H3,(H,25,26,28)
InChIKeyDCGHJQRNTPQEHB-UHFFFAOYSA-N
XLogP4.92
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.84
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one
CID 134291536
1-benzyl-2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-(2-hydroxyethyl)pyrimidin-4-one
CID 134290201
1-benzyl-2-[(2-fluorocyclohexa-1,3-dien-1-yl)amino]-5-methoxypyrimidin-4-one
CID 134290679
1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one
CID 134291629
1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 134290518
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 134290491
2-[(4-chloro-3,6-dimethylcyclohexa-1,3-dien-1-yl)amino]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 163837953
2-(5-chloro-2-ethylanilino)-1-[(3-chlorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290957
1-[(3-fluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 134290575
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
1-[(3-chlorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one
CID 134290593
1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 147205765

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one (CID 134469254) is 2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one is COc1cn(Cc2cccc(C(F)(F)F)c2)c(NC2=C(C)C(Cl)=CCC2)nc1=O.
What is the InChIKey of 2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
The InChIKey is DCGHJQRNTPQEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O2/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)20(22,23)24/h3,5-7,9,11H,4,8,10H2,1-2H3,(H,25,26,28).
What are the key properties of 2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one has a molecular weight of 425.84 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 134469254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).