tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(4-fluorophenyl)-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl]carbamate

C25H26BrF2N3O4 — CID 121372458

IUPACtert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(4-fluorophenyl)-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl]carbamate
SMILESCN1C(=O)[C@@H]2C[C@H](c3ccc(F)cc3)OC[C@]2(c2cc(Br)ccc2F)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H26BrF2N3O4/c1-24(2,3)35-23(33)29-22-30-25(17-11-15(26)7-10-19(17)28)13-34-20(12-18(25)21(32)31(22)4)14-5-8-16(27)9-6-14/h5-11,18,20H,12-13H2,1-4H3,(H,29,30,33)/t18-,20+,25+/m0/s1
InChIKeyVECAAQUVUOWRHX-DMJCMNNJSA-N
MW550.40 g/mol
LogP5.05
Rot. Bonds2

About tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(4-fluorophenyl)-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl]carbamate

tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(4-fluorophenyl)-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl]carbamate (PubChem CID 121372458) has the molecular formula C25H26BrF2N3O4 and a molecular weight of 550.40 g/mol. Its IUPAC name is tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(4-fluorophenyl)-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(4-fluorophenyl)-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl]carbamate
PubChem CID121372458
Molecular FormulaC25H26BrF2N3O4
Molecular Weight550.40 g/mol
Exact Mass549.11
IUPAC Nametert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(4-fluorophenyl)-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl]carbamate
SMILESCN1C(=O)[C@@H]2C[C@H](c3ccc(F)cc3)OC[C@]2(c2cc(Br)ccc2F)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H26BrF2N3O4/c1-24(2,3)35-23(33)29-22-30-25(17-11-15(26)7-10-19(17)28)13-34-20(12-18(25)21(32)31(22)4)14-5-8-16(27)9-6-14/h5-11,18,20H,12-13H2,1-4H3,(H,29,30,33)/t18-,20+,25+/m0/s1
InChIKeyVECAAQUVUOWRHX-DMJCMNNJSA-N
XLogP5.05
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.40
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(4-fluorophenyl)-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(4-fluorophenyl)-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl]carbamate (CID 121372458) is tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(4-fluorophenyl)-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(4-fluorophenyl)-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(4-fluorophenyl)-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl]carbamate is CN1C(=O)[C@@H]2C[C@H](c3ccc(F)cc3)OC[C@]2(c2cc(Br)ccc2F)N=C1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(4-fluorophenyl)-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl]carbamate?
The InChIKey is VECAAQUVUOWRHX-DMJCMNNJSA-N. The full InChI is InChI=1S/C25H26BrF2N3O4/c1-24(2,3)35-23(33)29-22-30-25(17-11-15(26)7-10-19(17)28)13-34-20(12-18(25)21(32)31(22)4)14-5-8-16(27)9-6-14/h5-11,18,20H,12-13H2,1-4H3,(H,29,30,33)/t18-,20+,25+/m0/s1.
What are the key properties of tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(4-fluorophenyl)-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl]carbamate?
tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(4-fluorophenyl)-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl]carbamate has a molecular weight of 550.40 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(4-fluorophenyl)-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 121372458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).