methyl 2-[5-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-2-oxo-1-pyridinyl]acetate

C21H20ClFN4O4 — CID 11640888

IUPACmethyl 2-[5-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-2-oxo-1-pyridinyl]acetate
SMILESCOC(=O)Cn1cc(-c2cc(NCCc3c(F)cccc3Cl)nc(OC)n2)ccc1=O
InChIInChI=1S/C21H20ClFN4O4/c1-30-20(29)12-27-11-13(6-7-19(27)28)17-10-18(26-21(25-17)31-2)24-9-8-14-15(22)4-3-5-16(14)23/h3-7,10-11H,8-9,12H2,1-2H3,(H,24,25,26)
InChIKeyKHARTMVADHNSCA-UHFFFAOYSA-N
MW446.87 g/mol
LogP2.93
Rot. Bonds8

About methyl 2-[5-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-2-oxo-1-pyridinyl]acetate

methyl 2-[5-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-2-oxo-1-pyridinyl]acetate (PubChem CID 11640888) has the molecular formula C21H20ClFN4O4 and a molecular weight of 446.87 g/mol. Its IUPAC name is methyl 2-[5-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-2-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-2-oxo-1-pyridinyl]acetate
PubChem CID11640888
Molecular FormulaC21H20ClFN4O4
Molecular Weight446.87 g/mol
Exact Mass446.12
IUPAC Namemethyl 2-[5-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-2-oxo-1-pyridinyl]acetate
SMILESCOC(=O)Cn1cc(-c2cc(NCCc3c(F)cccc3Cl)nc(OC)n2)ccc1=O
InChIInChI=1S/C21H20ClFN4O4/c1-30-20(29)12-27-11-13(6-7-19(27)28)17-10-18(26-21(25-17)31-2)24-9-8-14-15(22)4-3-5-16(14)23/h3-7,10-11H,8-9,12H2,1-2H3,(H,24,25,26)
InChIKeyKHARTMVADHNSCA-UHFFFAOYSA-N
XLogP2.93
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[5-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-2-oxo-1-pyridinyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-2-oxo-1-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-2-oxo-1-pyridinyl]acetate (CID 11640888) is methyl 2-[5-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-2-oxo-1-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-2-oxo-1-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-2-oxo-1-pyridinyl]acetate is COC(=O)Cn1cc(-c2cc(NCCc3c(F)cccc3Cl)nc(OC)n2)ccc1=O.
What is the InChIKey of methyl 2-[5-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-2-oxo-1-pyridinyl]acetate?
The InChIKey is KHARTMVADHNSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O4/c1-30-20(29)12-27-11-13(6-7-19(27)28)17-10-18(26-21(25-17)31-2)24-9-8-14-15(22)4-3-5-16(14)23/h3-7,10-11H,8-9,12H2,1-2H3,(H,24,25,26).
What are the key properties of methyl 2-[5-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-2-oxo-1-pyridinyl]acetate?
methyl 2-[5-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-2-oxo-1-pyridinyl]acetate has a molecular weight of 446.87 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 11640888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).