ethyl 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]acetate

C21H24F3N3O5 — CID 175557940

IUPACethyl 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1nc(OC)nc(NC(C)c2cccc(C(F)F)c2F)c1C1OCCO1
InChIInChI=1S/C21H24F3N3O5/c1-4-30-15(28)10-14-16(20-31-8-9-32-20)19(27-21(26-14)29-3)25-11(2)12-6-5-7-13(17(12)22)18(23)24/h5-7,11,18,20H,4,8-10H2,1-3H3,(H,25,26,27)
InChIKeyAEQFNNUSQIUCKE-UHFFFAOYSA-N
MW455.43 g/mol
LogP3.89
Rot. Bonds9

About ethyl 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]acetate

ethyl 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]acetate (PubChem CID 175557940) has the molecular formula C21H24F3N3O5 and a molecular weight of 455.43 g/mol. Its IUPAC name is ethyl 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]acetate
PubChem CID175557940
Molecular FormulaC21H24F3N3O5
Molecular Weight455.43 g/mol
Exact Mass455.17
IUPAC Nameethyl 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1nc(OC)nc(NC(C)c2cccc(C(F)F)c2F)c1C1OCCO1
InChIInChI=1S/C21H24F3N3O5/c1-4-30-15(28)10-14-16(20-31-8-9-32-20)19(27-21(26-14)29-3)25-11(2)12-6-5-7-13(17(12)22)18(23)24/h5-7,11,18,20H,4,8-10H2,1-3H3,(H,25,26,27)
InChIKeyAEQFNNUSQIUCKE-UHFFFAOYSA-N
XLogP3.89
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]-2-fluoroacetic acid
CID 175557939
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide
CID 138750515
N-but-1-en-2-yl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide
CID 138751083
N-but-3-enyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide
CID 155479329
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N'-methyl-N'-(oxan-4-yl)acetohydrazide
CID 167432573
2-[2-chloro-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[(2R)-morpholin-2-yl]acetamide
CID 175390907
N-(1-bicyclo[1.1.1]pentanyl)-2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetamide
CID 170062215
methyl 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetate
CID 138750516
2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide
CID 174210103
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide
CID 170692858
2-[6-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 155431534
N-[1-(difluoromethyl)cyclopropyl]-2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methylpyrimidin-4-yl]acetamide
CID 138750761

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]acetate?
The IUPAC name of ethyl 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]acetate (CID 175557940) is ethyl 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]acetate is CCOC(=O)Cc1nc(OC)nc(NC(C)c2cccc(C(F)F)c2F)c1C1OCCO1.
What is the InChIKey of ethyl 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]acetate?
The InChIKey is AEQFNNUSQIUCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O5/c1-4-30-15(28)10-14-16(20-31-8-9-32-20)19(27-21(26-14)29-3)25-11(2)12-6-5-7-13(17(12)22)18(23)24/h5-7,11,18,20H,4,8-10H2,1-3H3,(H,25,26,27).
What are the key properties of ethyl 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]acetate?
ethyl 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]acetate has a molecular weight of 455.43 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]acetate is sourced from PubChem (CID 175557940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).