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

C20H22F3N3O4 — CID 138750659

IUPACmethyl 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1nc(C)nc(N[C@H](C)c2cccc(C(F)F)c2F)c1C1OCCO1
InChIInChI=1S/C20H22F3N3O4/c1-10(12-5-4-6-13(17(12)21)18(22)23)24-19-16(20-29-7-8-30-20)14(9-15(27)28-3)25-11(2)26-19/h4-6,10,18,20H,7-9H2,1-3H3,(H,24,25,26)/t10-/m1/s1
InChIKeyIMAMRSKCJHTVBK-SNVBAGLBSA-N
MW425.41 g/mol
LogP3.80
Rot. Bonds7

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

methyl 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate (PubChem CID 138750659) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate
PubChem CID138750659
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Namemethyl 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1nc(C)nc(N[C@H](C)c2cccc(C(F)F)c2F)c1C1OCCO1
InChIInChI=1S/C20H22F3N3O4/c1-10(12-5-4-6-13(17(12)21)18(22)23)24-19-16(20-29-7-8-30-20)14(9-15(27)28-3)25-11(2)26-19/h4-6,10,18,20H,7-9H2,1-3H3,(H,24,25,26)/t10-/m1/s1
InChIKeyIMAMRSKCJHTVBK-SNVBAGLBSA-N
XLogP3.80
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate (CID 138750659) is methyl 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate is COC(=O)Cc1nc(C)nc(N[C@H](C)c2cccc(C(F)F)c2F)c1C1OCCO1.
What is the InChIKey of methyl 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate?
The InChIKey is IMAMRSKCJHTVBK-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c1-10(12-5-4-6-13(17(12)21)18(22)23)24-19-16(20-29-7-8-30-20)14(9-15(27)28-3)25-11(2)26-19/h4-6,10,18,20H,7-9H2,1-3H3,(H,24,25,26)/t10-/m1/s1.
What are the key properties of methyl 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate?
methyl 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate has a molecular weight of 425.41 g/mol, XLogP of 3.80, 7 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-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetate is sourced from PubChem (CID 138750659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).