4-(1,3-benzothiazol-2-ylmethoxy)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-2-amine

C25H18F3N5OS — CID 153393515

IUPAC4-(1,3-benzothiazol-2-ylmethoxy)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-2-amine
SMILESCc1cc(-c2c(OCc3nc4ccccc4s3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C25H18F3N5OS/c1-13-10-15(11-18(30-13)23(27)28)21-22(14-6-8-16(26)9-7-14)32-25(29)33-24(21)34-12-20-31-17-4-2-3-5-19(17)35-20/h2-11,23H,12H2,1H3,(H2,29,32,33)
InChIKeyZCOXXVAQMMBEII-UHFFFAOYSA-N
MW493.51 g/mol
LogP6.36
Rot. Bonds6

About 4-(1,3-benzothiazol-2-ylmethoxy)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-2-amine

4-(1,3-benzothiazol-2-ylmethoxy)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-2-amine (PubChem CID 153393515) has the molecular formula C25H18F3N5OS and a molecular weight of 493.51 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethoxy)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethoxy)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-2-amine
PubChem CID153393515
Molecular FormulaC25H18F3N5OS
Molecular Weight493.51 g/mol
Exact Mass493.12
IUPAC Name4-(1,3-benzothiazol-2-ylmethoxy)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-2-amine
SMILESCc1cc(-c2c(OCc3nc4ccccc4s3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C25H18F3N5OS/c1-13-10-15(11-18(30-13)23(27)28)21-22(14-6-8-16(26)9-7-14)32-25(29)33-24(21)34-12-20-31-17-4-2-3-5-19(17)35-20/h2-11,23H,12H2,1H3,(H2,29,32,33)
InChIKeyZCOXXVAQMMBEII-UHFFFAOYSA-N
XLogP6.36
TPSA86.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyrimidin-2-amine
CID 153393174
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(1H-imidazol-2-ylmethoxy)pyrimidin-2-amine
CID 153393123
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(2-fluoro-3-propan-2-ylphenyl)methoxy]pyrimidin-2-amine
CID 162480859
lithium 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate
CID 153393409
2-[[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]methylamino]acetaldehyde
CID 153393233
2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetaldehyde;N-ethyl-N-methylpyridin-2-amine
CID 153393322
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(1-methylsulfinylimidazol-2-yl)methoxy]pyrimidin-2-amine
CID 153393514
1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-5-methoxypentan-2-one
CID 163552326
2-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-propan-2-ylimidazole-4-carbonitrile
CID 153393189
1-[5-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]tetrazol-1-yl]-2-methylpropan-2-ol
CID 162480989
1-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 162480866
2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-methyl-N-(oxetan-3-yl)acetamide
CID 151585986

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethoxy)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethoxy)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-2-amine (CID 153393515) is 4-(1,3-benzothiazol-2-ylmethoxy)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethoxy)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethoxy)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-2-amine is Cc1cc(-c2c(OCc3nc4ccccc4s3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethoxy)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-2-amine?
The InChIKey is ZCOXXVAQMMBEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5OS/c1-13-10-15(11-18(30-13)23(27)28)21-22(14-6-8-16(26)9-7-14)32-25(29)33-24(21)34-12-20-31-17-4-2-3-5-19(17)35-20/h2-11,23H,12H2,1H3,(H2,29,32,33).
What are the key properties of 4-(1,3-benzothiazol-2-ylmethoxy)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-2-amine?
4-(1,3-benzothiazol-2-ylmethoxy)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-2-amine has a molecular weight of 493.51 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylmethoxy)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-2-amine is sourced from PubChem (CID 153393515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).