1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate

C26H28FN3O6 — CID 143652215

IUPAC1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate
SMILESCCOC(=O)OC(C)OC(=O)c1cccc(-c2cc(NCCc3c(C)cccc3F)nc(OC)n2)c1
InChIInChI=1S/C26H28FN3O6/c1-5-34-26(32)36-17(3)35-24(31)19-10-7-9-18(14-19)22-15-23(30-25(29-22)33-4)28-13-12-20-16(2)8-6-11-21(20)27/h6-11,14-15,17H,5,12-13H2,1-4H3,(H,28,29,30)
InChIKeyGTMJQKNYMQBQAS-UHFFFAOYSA-N
MW497.52 g/mol
LogP4.93
Rot. Bonds10

About 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate

1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate (PubChem CID 143652215) has the molecular formula C26H28FN3O6 and a molecular weight of 497.52 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate.

Molecular Properties

Compound Name1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate
PubChem CID143652215
Molecular FormulaC26H28FN3O6
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Name1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate
SMILESCCOC(=O)OC(C)OC(=O)c1cccc(-c2cc(NCCc3c(C)cccc3F)nc(OC)n2)c1
InChIInChI=1S/C26H28FN3O6/c1-5-34-26(32)36-17(3)35-24(31)19-10-7-9-18(14-19)22-15-23(30-25(29-22)33-4)28-13-12-20-16(2)8-6-11-21(20)27/h6-11,14-15,17H,5,12-13H2,1-4H3,(H,28,29,30)
InChIKeyGTMJQKNYMQBQAS-UHFFFAOYSA-N
XLogP4.93
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-ethoxycarbonyloxyethyl 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoate;hydrochloride
CID 69070383
N-[2-(2-fluoro-6-methylphenyl)ethyl]-2-methoxy-6-methylpyrimidin-4-amine
CID 143652214
2-[[3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]methoxy]acetic acid
CID 11698018
2-[5-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-2-oxo-1-pyridinyl]acetohydrazide
CID 69069753
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-[(E)-4-methyliminopent-2-en-2-yl]phenyl]pyrimidin-4-amine
CID 143652183
acetylene;N,N-dimethylethanamine;2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-prop-1-en-2-ylphenyl)pyrimidin-4-amine
CID 143652148
N-(2-acetamidoethyl)-3-(2,6-dimethoxypyrimidin-4-yl)benzamide
CID 169411913
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrimidin-4-amine
CID 11625845
N-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methoxy-6-phenylpyrimidin-4-amine
CID 141138716
1-hydroxy-4-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-4-methylpentan-3-one
CID 67962826
N-ethyl-3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide
CID 69074310
2-methoxy-6-phenyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
CID 141138699

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate?
The IUPAC name of 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate (CID 143652215) is 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate.
What is the SMILES notation for 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate?
The canonical SMILES for 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate is CCOC(=O)OC(C)OC(=O)c1cccc(-c2cc(NCCc3c(C)cccc3F)nc(OC)n2)c1.
What is the InChIKey of 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate?
The InChIKey is GTMJQKNYMQBQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O6/c1-5-34-26(32)36-17(3)35-24(31)19-10-7-9-18(14-19)22-15-23(30-25(29-22)33-4)28-13-12-20-16(2)8-6-11-21(20)27/h6-11,14-15,17H,5,12-13H2,1-4H3,(H,28,29,30).
What are the key properties of 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate?
1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate has a molecular weight of 497.52 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate is sourced from PubChem (CID 143652215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).