1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one

C21H18F2N4O2S — CID 134291028

IUPAC1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc3sc(C)nc3cc2C)nc1=O
InChIInChI=1S/C21H18F2N4O2S/c1-11-6-17-19(30-12(2)24-17)8-16(11)25-21-26-20(28)18(29-3)10-27(21)9-13-4-5-14(22)15(23)7-13/h4-8,10H,9H2,1-3H3,(H,25,26,28)
InChIKeyZXVDFXQYZASVFW-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.55
Rot. Bonds5

About 1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one

1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one (PubChem CID 134291028) has the molecular formula C21H18F2N4O2S and a molecular weight of 428.46 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one
PubChem CID134291028
Molecular FormulaC21H18F2N4O2S
Molecular Weight428.46 g/mol
Exact Mass428.11
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc3sc(C)nc3cc2C)nc1=O
InChIInChI=1S/C21H18F2N4O2S/c1-11-6-17-19(30-12(2)24-17)8-16(11)25-21-26-20(28)18(29-3)10-27(21)9-13-4-5-14(22)15(23)7-13/h4-8,10H,9H2,1-3H3,(H,25,26,28)
InChIKeyZXVDFXQYZASVFW-UHFFFAOYSA-N
XLogP4.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one
CID 134291364
2-(4-chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134464278
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290710
1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134290798
1-[(3,4-difluorophenyl)methyl]-2-(2,3-dimethyl-5-methylsulfonylanilino)-5-methoxypyrimidin-4-one
CID 134290641
2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-4-methylphenyl)methyl]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one;1-[(3-fluoro-5-methylphenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one;1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 159413970
1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 134290518
1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290928
2-[3-(difluoromethoxy)-2-methylanilino]-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290526
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290809

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one (CID 134291028) is 1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc3sc(C)nc3cc2C)nc1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one?
The InChIKey is ZXVDFXQYZASVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2S/c1-11-6-17-19(30-12(2)24-17)8-16(11)25-21-26-20(28)18(29-3)10-27(21)9-13-4-5-14(22)15(23)7-13/h4-8,10H,9H2,1-3H3,(H,25,26,28).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one?
1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one has a molecular weight of 428.46 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134291028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).