methyl 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate

C22H25F2N3O4 — CID 138750669

IUPACmethyl 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1nc(C)nc(N[C@H](C)c2cccc3c2CCC3(F)F)c1C1OCCO1
InChIInChI=1S/C22H25F2N3O4/c1-12(14-5-4-6-16-15(14)7-8-22(16,23)24)25-20-19(21-30-9-10-31-21)17(11-18(28)29-3)26-13(2)27-20/h4-6,12,21H,7-11H2,1-3H3,(H,25,26,27)/t12-/m1/s1
InChIKeyFPXXRBYPEWHEKU-GFCCVEGCSA-N
MW433.46 g/mol
LogP3.76
Rot. Bonds6

About methyl 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate

methyl 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate (PubChem CID 138750669) has the molecular formula C22H25F2N3O4 and a molecular weight of 433.46 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate
PubChem CID138750669
Molecular FormulaC22H25F2N3O4
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Namemethyl 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1nc(C)nc(N[C@H](C)c2cccc3c2CCC3(F)F)c1C1OCCO1
InChIInChI=1S/C22H25F2N3O4/c1-12(14-5-4-6-16-15(14)7-8-22(16,23)24)25-20-19(21-30-9-10-31-21)17(11-18(28)29-3)26-13(2)27-20/h4-6,12,21H,7-11H2,1-3H3,(H,25,26,27)/t12-/m1/s1
InChIKeyFPXXRBYPEWHEKU-GFCCVEGCSA-N
XLogP3.76
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate (CID 138750669) is methyl 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate is COC(=O)Cc1nc(C)nc(N[C@H](C)c2cccc3c2CCC3(F)F)c1C1OCCO1.
What is the InChIKey of methyl 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate?
The InChIKey is FPXXRBYPEWHEKU-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H25F2N3O4/c1-12(14-5-4-6-16-15(14)7-8-22(16,23)24)25-20-19(21-30-9-10-31-21)17(11-18(28)29-3)26-13(2)27-20/h4-6,12,21H,7-11H2,1-3H3,(H,25,26,27)/t12-/m1/s1.
What are the key properties of methyl 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate?
methyl 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate has a molecular weight of 433.46 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate is sourced from PubChem (CID 138750669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).