methyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate

C20H22F3N3O4 — CID 138750651

IUPACmethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1nc(C)nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c1C1OCCO1
InChIInChI=1S/C20H22F3N3O4/c1-11(13-5-4-6-14(9-13)20(21,22)23)24-18-17(19-29-7-8-30-19)15(10-16(27)28-3)25-12(2)26-18/h4-6,9,11,19H,7-8,10H2,1-3H3,(H,24,25,26)/t11-/m1/s1
InChIKeyUQWOZUVKBJDGLJ-LLVKDONJSA-N
MW425.41 g/mol
LogP3.74
Rot. Bonds6

About methyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate

methyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate (PubChem CID 138750651) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is methyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate
PubChem CID138750651
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Namemethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1nc(C)nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c1C1OCCO1
InChIInChI=1S/C20H22F3N3O4/c1-11(13-5-4-6-14(9-13)20(21,22)23)24-18-17(19-29-7-8-30-19)15(10-16(27)28-3)25-12(2)26-18/h4-6,9,11,19H,7-8,10H2,1-3H3,(H,24,25,26)/t11-/m1/s1
InChIKeyUQWOZUVKBJDGLJ-LLVKDONJSA-N
XLogP3.74
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate (CID 138750651) is methyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate is COC(=O)Cc1nc(C)nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c1C1OCCO1.
What is the InChIKey of methyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate?
The InChIKey is UQWOZUVKBJDGLJ-LLVKDONJSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c1-11(13-5-4-6-14(9-13)20(21,22)23)24-18-17(19-29-7-8-30-19)15(10-16(27)28-3)25-12(2)26-18/h4-6,9,11,19H,7-8,10H2,1-3H3,(H,24,25,26)/t11-/m1/s1.
What are the key properties of methyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate?
methyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate has a molecular weight of 425.41 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate is sourced from PubChem (CID 138750651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).