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

C20H21F4N3O4 — CID 138750670

IUPACmethyl 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate
SMILESCOC(=O)C(F)c1nc(C)nc(N[C@H](C)c2cccc(C(F)F)c2F)c1C1OCCO1
InChIInChI=1S/C20H21F4N3O4/c1-9(11-5-4-6-12(14(11)21)17(23)24)25-18-13(20-30-7-8-31-20)16(26-10(2)27-18)15(22)19(28)29-3/h4-6,9,15,17,20H,7-8H2,1-3H3,(H,25,26,27)/t9-,15?/m1/s1
InChIKeyRHAMJMWRNKHNNQ-WXMRUQJCSA-N
MW443.40 g/mol
LogP4.26
Rot. Bonds7

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

methyl 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate (PubChem CID 138750670) has the molecular formula C20H21F4N3O4 and a molecular weight of 443.40 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]-2-fluoroacetate.

Molecular Properties

Compound Namemethyl 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate
PubChem CID138750670
Molecular FormulaC20H21F4N3O4
Molecular Weight443.40 g/mol
Exact Mass443.15
IUPAC Namemethyl 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate
SMILESCOC(=O)C(F)c1nc(C)nc(N[C@H](C)c2cccc(C(F)F)c2F)c1C1OCCO1
InChIInChI=1S/C20H21F4N3O4/c1-9(11-5-4-6-12(14(11)21)17(23)24)25-18-13(20-30-7-8-31-20)16(26-10(2)27-18)15(22)19(28)29-3/h4-6,9,15,17,20H,7-8H2,1-3H3,(H,25,26,27)/t9-,15?/m1/s1
InChIKeyRHAMJMWRNKHNNQ-WXMRUQJCSA-N
XLogP4.26
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 54.26
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]-2-fluoroacetate?
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]-2-fluoroacetate (CID 138750670) is methyl 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate.
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]-2-fluoroacetate?
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]-2-fluoroacetate is COC(=O)C(F)c1nc(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]-2-fluoroacetate?
The InChIKey is RHAMJMWRNKHNNQ-WXMRUQJCSA-N. The full InChI is InChI=1S/C20H21F4N3O4/c1-9(11-5-4-6-12(14(11)21)17(23)24)25-18-13(20-30-7-8-31-20)16(26-10(2)27-18)15(22)19(28)29-3/h4-6,9,15,17,20H,7-8H2,1-3H3,(H,25,26,27)/t9-,15?/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]-2-fluoroacetate?
methyl 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate has a molecular weight of 443.40 g/mol, XLogP of 4.26, 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]-2-fluoroacetate is sourced from PubChem (CID 138750670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).