tert-butyl 2-[(4R,6S)-6-[2-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C28H38FN3O4 — CID 69050207

IUPACtert-butyl 2-[(4R,6S)-6-[2-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCNc1nc(-c2ccc(F)cc2)c(C=C[C@@H]2C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)c(C(C)C)n1
InChIInChI=1S/C28H38FN3O4/c1-17(2)24-22(25(32-26(30-8)31-24)18-9-11-19(29)12-10-18)14-13-20-15-21(35-28(6,7)34-20)16-23(33)36-27(3,4)5/h9-14,17,20-21H,15-16H2,1-8H3,(H,30,31,32)/t20-,21-/m1/s1
InChIKeyHORHHMKBTDKVNV-NHCUHLMSSA-N
MW499.63 g/mol
LogP6.10
Rot. Bonds7

About tert-butyl 2-[(4R,6S)-6-[2-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6S)-6-[2-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 69050207) has the molecular formula C28H38FN3O4 and a molecular weight of 499.63 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-6-[2-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6S)-6-[2-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID69050207
Molecular FormulaC28H38FN3O4
Molecular Weight499.63 g/mol
Exact Mass499.28
IUPAC Nametert-butyl 2-[(4R,6S)-6-[2-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCNc1nc(-c2ccc(F)cc2)c(C=C[C@@H]2C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)c(C(C)C)n1
InChIInChI=1S/C28H38FN3O4/c1-17(2)24-22(25(32-26(30-8)31-24)18-9-11-19(29)12-10-18)14-13-20-15-21(35-28(6,7)34-20)16-23(33)36-27(3,4)5/h9-14,17,20-21H,15-16H2,1-8H3,(H,30,31,32)/t20-,21-/m1/s1
InChIKeyHORHHMKBTDKVNV-NHCUHLMSSA-N
XLogP6.10
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(4R,6S)-6-[2-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-6-[2-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6S)-6-[2-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 69050207) is tert-butyl 2-[(4R,6S)-6-[2-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,6S)-6-[2-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6S)-6-[2-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CNc1nc(-c2ccc(F)cc2)c(C=C[C@@H]2C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)c(C(C)C)n1.
What is the InChIKey of tert-butyl 2-[(4R,6S)-6-[2-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is HORHHMKBTDKVNV-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H38FN3O4/c1-17(2)24-22(25(32-26(30-8)31-24)18-9-11-19(29)12-10-18)14-13-20-15-21(35-28(6,7)34-20)16-23(33)36-27(3,4)5/h9-14,17,20-21H,15-16H2,1-8H3,(H,30,31,32)/t20-,21-/m1/s1.
What are the key properties of tert-butyl 2-[(4R,6S)-6-[2-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6S)-6-[2-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 499.63 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,6S)-6-[2-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 69050207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).