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

C21H24F3N3O4 — CID 138750691

IUPACmethyl 2-[5-(1,3-dioxolan-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)c1C1OCCO1
InChIInChI=1S/C21H24F3N3O4/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/h5-7,12,20H,8-10H2,1-4H3,(H,25,26,27)/t12-/m1/s1
InChIKeyQBRDNUCMCKNTSE-GFCCVEGCSA-N
MW439.43 g/mol
LogP4.05
Rot. Bonds6

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

methyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate (PubChem CID 138750691) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is methyl 2-[5-(1,3-dioxolan-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-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate
PubChem CID138750691
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Namemethyl 2-[5-(1,3-dioxolan-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)c1C1OCCO1
InChIInChI=1S/C21H24F3N3O4/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/h5-7,12,20H,8-10H2,1-4H3,(H,25,26,27)/t12-/m1/s1
InChIKeyQBRDNUCMCKNTSE-GFCCVEGCSA-N
XLogP4.05
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.05
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-[2-methyl-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-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate (CID 138750691) is methyl 2-[5-(1,3-dioxolan-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-dioxolan-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-dioxolan-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)c1C1OCCO1.
What is the InChIKey of methyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate?
The InChIKey is QBRDNUCMCKNTSE-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H24F3N3O4/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/h5-7,12,20H,8-10H2,1-4H3,(H,25,26,27)/t12-/m1/s1.
What are the key properties of methyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate?
methyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate has a molecular weight of 439.43 g/mol, XLogP of 4.05, 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-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate is sourced from PubChem (CID 138750691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).