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

C21H22F3N3O4 — CID 163365514

IUPACmethyl 2-[5-(1,3-dioxol-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1nc(C)nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c1C1OC=CO1
InChIInChI=1S/C21H22F3N3O4/c1-11-14(6-5-7-15(11)21(22,23)24)12(2)25-19-18(20-30-8-9-31-20)16(10-17(28)29-4)26-13(3)27-19/h5-9,12,20H,10H2,1-4H3,(H,25,26,27)/t12-/m1/s1
InChIKeyZLTICUYUVWQZPJ-GFCCVEGCSA-N
MW437.42 g/mol
LogP4.52
Rot. Bonds6

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

methyl 2-[5-(1,3-dioxol-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate (PubChem CID 163365514) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is methyl 2-[5-(1,3-dioxol-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(1,3-dioxol-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate
PubChem CID163365514
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC Namemethyl 2-[5-(1,3-dioxol-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1nc(C)nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c1C1OC=CO1
InChIInChI=1S/C21H22F3N3O4/c1-11-14(6-5-7-15(11)21(22,23)24)12(2)25-19-18(20-30-8-9-31-20)16(10-17(28)29-4)26-13(3)27-19/h5-9,12,20H,10H2,1-4H3,(H,25,26,27)/t12-/m1/s1
InChIKeyZLTICUYUVWQZPJ-GFCCVEGCSA-N
XLogP4.52
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(1,3-dioxol-2-yl)-6-[[(1S)-2-fluoro-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrimidin-4-yl]acetic acid
CID 163365532
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 138750721
5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylic acid
CID 175274968
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid
CID 175275034
2-[[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid
CID 175275113
2-[6-[[(R)-cyclopropyl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 175274961
2-[6-[[(R)-cyclopropyl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-5-(1,3-dioxan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 175275130
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
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-[[5-formyl-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid
CID 175275004
2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol
CID 175261730
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(1,3-dioxol-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[5-(1,3-dioxol-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate (CID 163365514) is methyl 2-[5-(1,3-dioxol-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[5-(1,3-dioxol-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[5-(1,3-dioxol-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate is COC(=O)Cc1nc(C)nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c1C1OC=CO1.
What is the InChIKey of methyl 2-[5-(1,3-dioxol-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate?
The InChIKey is ZLTICUYUVWQZPJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-11-14(6-5-7-15(11)21(22,23)24)12(2)25-19-18(20-30-8-9-31-20)16(10-17(28)29-4)26-13(3)27-19/h5-9,12,20H,10H2,1-4H3,(H,25,26,27)/t12-/m1/s1.
What are the key properties of methyl 2-[5-(1,3-dioxol-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate?
methyl 2-[5-(1,3-dioxol-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate has a molecular weight of 437.42 g/mol, XLogP of 4.52, 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-dioxol-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate is sourced from PubChem (CID 163365514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).