ethyl 2-[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate

C22H31FN4O3 — CID 87444824

IUPACethyl 2-[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate
SMILESCCCC(CC)N(O)c1nc(N)nc(C)c1Cc1ccc(CC(=O)OCC)cc1F
InChIInChI=1S/C22H31FN4O3/c1-5-8-17(6-2)27(29)21-18(14(4)25-22(24)26-21)13-16-10-9-15(11-19(16)23)12-20(28)30-7-3/h9-11,17,29H,5-8,12-13H2,1-4H3,(H2,24,25,26)
InChIKeyWKLUWNKAWGSIOI-UHFFFAOYSA-N
MW418.51 g/mol
LogP3.98
Rot. Bonds10

About ethyl 2-[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate

ethyl 2-[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate (PubChem CID 87444824) has the molecular formula C22H31FN4O3 and a molecular weight of 418.51 g/mol. Its IUPAC name is ethyl 2-[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate
PubChem CID87444824
Molecular FormulaC22H31FN4O3
Molecular Weight418.51 g/mol
Exact Mass418.24
IUPAC Nameethyl 2-[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate
SMILESCCCC(CC)N(O)c1nc(N)nc(C)c1Cc1ccc(CC(=O)OCC)cc1F
InChIInChI=1S/C22H31FN4O3/c1-5-8-17(6-2)27(29)21-18(14(4)25-22(24)26-21)13-16-10-9-15(11-19(16)23)12-20(28)30-7-3/h9-11,17,29H,5-8,12-13H2,1-4H3,(H2,24,25,26)
InChIKeyWKLUWNKAWGSIOI-UHFFFAOYSA-N
XLogP3.98
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate (CID 87444824) is ethyl 2-[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate is CCCC(CC)N(O)c1nc(N)nc(C)c1Cc1ccc(CC(=O)OCC)cc1F.
What is the InChIKey of ethyl 2-[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate?
The InChIKey is WKLUWNKAWGSIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O3/c1-5-8-17(6-2)27(29)21-18(14(4)25-22(24)26-21)13-16-10-9-15(11-19(16)23)12-20(28)30-7-3/h9-11,17,29H,5-8,12-13H2,1-4H3,(H2,24,25,26).
What are the key properties of ethyl 2-[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate?
ethyl 2-[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate has a molecular weight of 418.51 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate is sourced from PubChem (CID 87444824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).