1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one

C20H20F3N3O2 — CID 147205765

IUPAC1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
SMILESCOc1cn(CC2=CCCC=C2)c(Nc2cccc(C(F)(F)F)c2C)nc1=O
InChIInChI=1S/C20H20F3N3O2/c1-13-15(20(21,22)23)9-6-10-16(13)24-19-25-18(27)17(28-2)12-26(19)11-14-7-4-3-5-8-14/h4,6-10,12H,3,5,11H2,1-2H3,(H,24,25,27)
InChIKeyCEFVKSUHDODYDL-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.60
Rot. Bonds5

About 1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one

1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one (PubChem CID 147205765) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
PubChem CID147205765
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
SMILESCOc1cn(CC2=CCCC=C2)c(Nc2cccc(C(F)(F)F)c2C)nc1=O
InChIInChI=1S/C20H20F3N3O2/c1-13-15(20(21,22)23)9-6-10-16(13)24-19-25-18(27)17(28-2)12-26(19)11-14-7-4-3-5-8-14/h4,6-10,12H,3,5,11H2,1-2H3,(H,24,25,27)
InChIKeyCEFVKSUHDODYDL-UHFFFAOYSA-N
XLogP4.60
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 134290491
1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 134290518
2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one
CID 134291536
1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one
CID 134291629
2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 134469254
2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 145173983
1-benzyl-2-[(2-fluorocyclohexa-1,3-dien-1-yl)amino]-5-methoxypyrimidin-4-one
CID 134290679
1-benzyl-2-[2-(fluoromethyl)anilino]-5-methoxypyrimidin-4-one
CID 134290987
5-methoxy-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291142
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 145174010
2-[3-(difluoromethoxy)-2-methylanilino]-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290526
1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-one
CID 134469193

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one (CID 147205765) is 1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one is COc1cn(CC2=CCCC=C2)c(Nc2cccc(C(F)(F)F)c2C)nc1=O.
What is the InChIKey of 1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one?
The InChIKey is CEFVKSUHDODYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-13-15(20(21,22)23)9-6-10-16(13)24-19-25-18(27)17(28-2)12-26(19)11-14-7-4-3-5-8-14/h4,6-10,12H,3,5,11H2,1-2H3,(H,24,25,27).
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one?
1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one has a molecular weight of 391.39 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one is sourced from PubChem (CID 147205765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).